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

C25H33FN6O2 — CID 93298840

IUPAC1-[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
SMILESCCC[C@@H](C)c1nc(N2CCCN(C(=O)COC)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C25H33FN6O2/c1-5-7-17(2)23-27-24(31-13-6-12-30(14-15-31)21(33)16-34-4)22-18(3)29-32(25(22)28-23)20-10-8-19(26)9-11-20/h8-11,17H,5-7,12-16H2,1-4H3/t17-/m1/s1
InChIKeyQUCBZGAIRNGSJH-QGZVFWFLSA-N
MW468.58 g/mol
LogP3.85
Rot. Bonds7

About 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

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 (PubChem CID 93298840) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID93298840
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC Name1-[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
SMILESCCC[C@@H](C)c1nc(N2CCCN(C(=O)COC)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C25H33FN6O2/c1-5-7-17(2)23-27-24(31-13-6-12-30(14-15-31)21(33)16-34-4)22-18(3)29-32(25(22)28-23)20-10-8-19(26)9-11-20/h8-11,17H,5-7,12-16H2,1-4H3/t17-/m1/s1
InChIKeyQUCBZGAIRNGSJH-QGZVFWFLSA-N
XLogP3.85
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
(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
(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
[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
(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
(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
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-[6-ethyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42671510

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H](C)c1nc(N2CCCN(C(=O)COC)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 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?
The InChIKey is QUCBZGAIRNGSJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-5-7-17(2)23-27-24(31-13-6-12-30(14-15-31)21(33)16-34-4)22-18(3)29-32(25(22)28-23)20-10-8-19(26)9-11-20/h8-11,17H,5-7,12-16H2,1-4H3/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93298840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).