1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

C30H30N6O — CID 123173645

IUPAC1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCc1cn2nc(C3CCCCN3C(=O)c3ccccc3-c3ccccc3)cc2nc1N1CCC(C#N)C1
InChIInChI=1S/C30H30N6O/c1-21-19-36-28(32-29(21)34-16-14-22(18-31)20-34)17-26(33-36)27-13-7-8-15-35(27)30(37)25-12-6-5-11-24(25)23-9-3-2-4-10-23/h2-6,9-12,17,19,22,27H,7-8,13-16,20H2,1H3
InChIKeyFAOBUQDJGMMFOP-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.42
Rot. Bonds4

About 1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 123173645) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
PubChem CID123173645
Molecular FormulaC30H30N6O
Molecular Weight490.61 g/mol
Exact Mass490.25
IUPAC Name1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCc1cn2nc(C3CCCCN3C(=O)c3ccccc3-c3ccccc3)cc2nc1N1CCC(C#N)C1
InChIInChI=1S/C30H30N6O/c1-21-19-36-28(32-29(21)34-16-14-22(18-31)20-34)17-26(33-36)27-13-7-8-15-35(27)30(37)25-12-6-5-11-24(25)23-9-3-2-4-10-23/h2-6,9-12,17,19,22,27H,7-8,13-16,20H2,1H3
InChIKeyFAOBUQDJGMMFOP-UHFFFAOYSA-N
XLogP5.42
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[1-(5-chloro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123652605
1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996284
(3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996401
1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123855816
N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 130205183
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 58029869
[2-[6-methyl-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 123215405
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 76668009
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 58029684
[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 131996275
N-[4-chloro-2-[(2S)-2-[5-[(3R)-3-ethynylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029422
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 58029877

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (CID 123173645) is 1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is Cc1cn2nc(C3CCCCN3C(=O)c3ccccc3-c3ccccc3)cc2nc1N1CCC(C#N)C1.
What is the InChIKey of 1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The InChIKey is FAOBUQDJGMMFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O/c1-21-19-36-28(32-29(21)34-16-14-22(18-31)20-34)17-26(33-36)27-13-7-8-15-35(27)30(37)25-12-6-5-11-24(25)23-9-3-2-4-10-23/h2-6,9-12,17,19,22,27H,7-8,13-16,20H2,1H3.
What are the key properties of 1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 490.61 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 123173645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).