(2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one

C31H38N6O — CID 98624541

IUPAC(2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
SMILESCCC[C@H](C)c1nc(N2CCCN(C(=O)[C@H](CC)c3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C31H38N6O/c1-4-13-23(3)28-33-29(27-22-32-37(30(27)34-28)25-16-10-7-11-17-25)35-18-12-19-36(21-20-35)31(38)26(5-2)24-14-8-6-9-15-24/h6-11,14-17,22-23,26H,4-5,12-13,18-21H2,1-3H3/t23-,26+/m0/s1
InChIKeyVNZLTDJIHRQMMG-JYFHCDHNSA-N
MW510.69 g/mol
LogP5.95
Rot. Bonds8

About (2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one

(2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one (PubChem CID 98624541) has the molecular formula C31H38N6O and a molecular weight of 510.69 g/mol. Its IUPAC name is (2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
PubChem CID98624541
Molecular FormulaC31H38N6O
Molecular Weight510.69 g/mol
Exact Mass510.31
IUPAC Name(2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
SMILESCCC[C@H](C)c1nc(N2CCCN(C(=O)[C@H](CC)c3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C31H38N6O/c1-4-13-23(3)28-33-29(27-22-32-37(30(27)34-28)25-16-10-7-11-17-25)35-18-12-19-36(21-20-35)31(38)26(5-2)24-14-8-6-9-15-24/h6-11,14-17,22-23,26H,4-5,12-13,18-21H2,1-3H3/t23-,26+/m0/s1
InChIKeyVNZLTDJIHRQMMG-JYFHCDHNSA-N
XLogP5.95
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 93126671
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 93126692
cyclohexyl-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126684
cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126685
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 93126728
3-cyclopentyl-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 93126687
naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42806386
1-[4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 93140905
1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93126616
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93126617
(3,5-dimethoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126717
(2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 93126527

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one (CID 98624541) is (2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one is CCC[C@H](C)c1nc(N2CCCN(C(=O)[C@H](CC)c3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of (2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
The InChIKey is VNZLTDJIHRQMMG-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H38N6O/c1-4-13-23(3)28-33-29(27-22-32-37(30(27)34-28)25-16-10-7-11-17-25)35-18-12-19-36(21-20-35)31(38)26(5-2)24-14-8-6-9-15-24/h6-11,14-17,22-23,26H,4-5,12-13,18-21H2,1-3H3/t23-,26+/m0/s1.
What are the key properties of (2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
(2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one has a molecular weight of 510.69 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 98624541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).