[4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone

C27H29FN6O — CID 42673993

IUPAC[4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
SMILESCCC(C)c1nc(N2CCCN(C(=O)c3ccc(F)cc3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C27H29FN6O/c1-3-19(2)24-30-25(23-18-29-34(26(23)31-24)22-8-5-4-6-9-22)32-14-7-15-33(17-16-32)27(35)20-10-12-21(28)13-11-20/h4-6,8-13,18-19H,3,7,14-17H2,1-2H3
InChIKeyKYLALQWMCNJGIE-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.82
Rot. Bonds5

About [4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone

[4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone (PubChem CID 42673993) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is [4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
PubChem CID42673993
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name[4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
SMILESCCC(C)c1nc(N2CCCN(C(=O)c3ccc(F)cc3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C27H29FN6O/c1-3-19(2)24-30-25(23-18-29-34(26(23)31-24)22-8-5-4-6-9-22)32-14-7-15-33(17-16-32)27(35)20-10-12-21(28)13-11-20/h4-6,8-13,18-19H,3,7,14-17H2,1-2H3
InChIKeyKYLALQWMCNJGIE-UHFFFAOYSA-N
XLogP4.82
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone 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-[(2R)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 97478427
[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 93126671
naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42806386
(4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 98419133
4-[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140983
4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140982
1-[4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 93140905
(3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93126630
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of [4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone (CID 42673993) is [4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone is CCC(C)c1nc(N2CCCN(C(=O)c3ccc(F)cc3)CC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of [4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is KYLALQWMCNJGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-3-19(2)24-30-25(23-18-29-34(26(23)31-24)22-8-5-4-6-9-22)32-14-7-15-33(17-16-32)27(35)20-10-12-21(28)13-11-20/h4-6,8-13,18-19H,3,7,14-17H2,1-2H3.
What are the key properties of [4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
[4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 472.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 42673993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).