(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

C29H32F2N6O — CID 93299174

IUPAC(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
SMILESCCC[C@H](C)c1nc(N2CCCN(C(=O)c3ccccc3F)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H32F2N6O/c1-4-8-19(2)26-32-27(25-20(3)34-37(28(25)33-26)22-13-11-21(30)12-14-22)35-15-7-16-36(18-17-35)29(38)23-9-5-6-10-24(23)31/h5-6,9-14,19H,4,7-8,15-18H2,1-3H3/t19-/m0/s1
InChIKeyRSNPSRAAGQKCLC-IBGZPJMESA-N
MW518.61 g/mol
LogP5.66
Rot. Bonds6

About (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

(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 (PubChem CID 93299174) has the molecular formula C29H32F2N6O and a molecular weight of 518.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93299174
Molecular FormulaC29H32F2N6O
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Name(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
SMILESCCC[C@H](C)c1nc(N2CCCN(C(=O)c3ccccc3F)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H32F2N6O/c1-4-8-19(2)26-32-27(25-20(3)34-37(28(25)33-26)22-13-11-21(30)12-14-22)35-15-7-16-36(18-17-35)29(38)23-9-5-6-10-24(23)31/h5-6,9-14,19H,4,7-8,15-18H2,1-3H3/t19-/m0/s1
InChIKeyRSNPSRAAGQKCLC-IBGZPJMESA-N
XLogP5.66
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]piperazin-1-yl]methanone
CID 93299080
(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
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
(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
[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
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
(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-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
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
N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42808742
[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 42671440

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H](C)c1nc(N2CCCN(C(=O)c3ccccc3F)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of (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?
The InChIKey is RSNPSRAAGQKCLC-IBGZPJMESA-N. The full InChI is InChI=1S/C29H32F2N6O/c1-4-8-19(2)26-32-27(25-20(3)34-37(28(25)33-26)22-13-11-21(30)12-14-22)35-15-7-16-36(18-17-35)29(38)23-9-5-6-10-24(23)31/h5-6,9-14,19H,4,7-8,15-18H2,1-3H3/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.61 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93299174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).