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

C29H40N6O — CID 93126687

IUPAC3-cyclopentyl-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC[C@H](C)c1nc(N2CCCN(C(=O)CCC3CCCC3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C29H40N6O/c1-3-10-22(2)27-31-28(25-21-30-35(29(25)32-27)24-13-5-4-6-14-24)34-18-9-17-33(19-20-34)26(36)16-15-23-11-7-8-12-23/h4-6,13-14,21-23H,3,7-12,15-20H2,1-2H3/t22-/m0/s1
InChIKeyQPEOMCGTOXWKPP-QFIPXVFZSA-N
MW488.68 g/mol
LogP5.73
Rot. Bonds8

About 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

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 (PubChem CID 93126687) has the molecular formula C29H40N6O and a molecular weight of 488.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID93126687
Molecular FormulaC29H40N6O
Molecular Weight488.68 g/mol
Exact Mass488.33
IUPAC Name3-cyclopentyl-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC[C@H](C)c1nc(N2CCCN(C(=O)CCC3CCCC3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C29H40N6O/c1-3-10-22(2)27-31-28(25-21-30-35(29(25)32-27)24-13-5-4-6-14-24)34-18-9-17-33(19-20-34)26(36)16-15-23-11-7-8-12-23/h4-6,13-14,21-23H,3,7-12,15-20H2,1-2H3/t22-/m0/s1
InChIKeyQPEOMCGTOXWKPP-QFIPXVFZSA-N
XLogP5.73
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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

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
[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]piperazin-1-yl]-3-phenylpropan-1-one
CID 93126617
1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93126616
(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
naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42806386
(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
(4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 98419133
3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one
CID 42674051

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H](C)c1nc(N2CCCN(C(=O)CCC3CCCC3)CC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 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?
The InChIKey is QPEOMCGTOXWKPP-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H40N6O/c1-3-10-22(2)27-31-28(25-21-30-35(29(25)32-27)24-13-5-4-6-14-24)34-18-9-17-33(19-20-34)26(36)16-15-23-11-7-8-12-23/h4-6,13-14,21-23H,3,7-12,15-20H2,1-2H3/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 488.68 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93126687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).