(3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C29H32ClFN6O — CID 42808696

IUPAC(3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCCCC(C)c1nc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H32ClFN6O/c1-4-7-19(2)26-32-27(25-20(3)34-37(28(25)33-26)24-12-10-23(31)11-13-24)35-14-6-15-36(17-16-35)29(38)21-8-5-9-22(30)18-21/h5,8-13,18-19H,4,6-7,14-17H2,1-3H3
InChIKeyRCZPZLCORKIGON-UHFFFAOYSA-N
MW535.07 g/mol
LogP6.17
Rot. Bonds6

About (3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

(3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 42808696) has the molecular formula C29H32ClFN6O and a molecular weight of 535.07 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID42808696
Molecular FormulaC29H32ClFN6O
Molecular Weight535.07 g/mol
Exact Mass534.23
IUPAC Name(3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCCCC(C)c1nc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H32ClFN6O/c1-4-7-19(2)26-32-27(25-20(3)34-37(28(25)33-26)24-12-10-23(31)11-13-24)35-14-6-15-36(17-16-35)29(38)21-8-5-9-22(30)18-21/h5,8-13,18-19H,4,6-7,14-17H2,1-3H3
InChIKeyRCZPZLCORKIGON-UHFFFAOYSA-N
XLogP6.17
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.07
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(2-fluorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93299174
(4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42808694
cyclopropyl-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93298981
1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2R)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 93298840
(2-fluorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93299080
N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42808742
1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2R)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 98391462
[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 98432776
3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93298939
3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 93299069
(E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 93298971
(3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93126630

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 42808696) is (3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is CCCC(C)c1nc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of (3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is RCZPZLCORKIGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O/c1-4-7-19(2)26-32-27(25-20(3)34-37(28(25)33-26)24-12-10-23(31)11-13-24)35-14-6-15-36(17-16-35)29(38)21-8-5-9-22(30)18-21/h5,8-13,18-19H,4,6-7,14-17H2,1-3H3.
What are the key properties of (3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
(3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 535.07 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42808696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).