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CAS 2190506-55-7

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Chemistry

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Also known as: 2190506-55-7, Starbld0008510, Schembl19890330, Mfcd31735566, 7-(1-boc-4-piperidyl)-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Sy122642

Molecular Formula

C₂₉H₂₉N₅O₃

Molecular Weight

495.6 g/mol

InChI Key

KMWRWUBEVNQXEE-UHFFFAOYSA-N

1 2D Structure

CAS 2190506-55-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

2.1.2 InChI

InChI=1S/C29H29N5O3/c1-29(2,3)37-28(35)33-17-14-20(15-18-33)25-13-16-31-27-24(19-30)26(32-34(25)27)21-9-11-23(12-10-21)36-22-7-5-4-6-8-22/h4-13,16,20H,14-15,17-18H2,1-3H3

2.1.3 InChI Key

KMWRWUBEVNQXEE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CCC(CC1)C2=CC=NC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2190506-55-7

2. Starbld0008510

3. Schembl19890330

4. Mfcd31735566

5. 7-(1-boc-4-piperidyl)-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6. Sy122642

2.3 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₉N₅O₃
Molecular Weight	495.6 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	92.8
Heavy Atom Count	37
Formal Charge	0
Complexity	815
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1