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

C26H33FN6O — CID 93298981

IUPACcyclopropyl-[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)C3CC3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C26H33FN6O/c1-4-6-17(2)23-28-24(31-13-5-14-32(16-15-31)26(34)19-7-8-19)22-18(3)30-33(25(22)29-23)21-11-9-20(27)10-12-21/h9-12,17,19H,4-8,13-16H2,1-3H3/t17-/m0/s1
InChIKeyUJOBEHGXVHRSSF-KRWDZBQOSA-N
MW464.59 g/mol
LogP4.62
Rot. Bonds6

About 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

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 (PubChem CID 93298981) has the molecular formula C26H33FN6O and a molecular weight of 464.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopropyl-[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 CID93298981
Molecular FormulaC26H33FN6O
Molecular Weight464.59 g/mol
Exact Mass464.27
IUPAC Namecyclopropyl-[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)C3CC3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C26H33FN6O/c1-4-6-17(2)23-28-24(31-13-5-14-32(16-15-31)26(34)19-7-8-19)22-18(3)30-33(25(22)29-23)21-11-9-20(27)10-12-21/h9-12,17,19H,4-8,13-16H2,1-3H3/t17-/m0/s1
InChIKeyUJOBEHGXVHRSSF-KRWDZBQOSA-N
XLogP4.62
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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-methoxyethanone
CID 93298840
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
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
(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-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-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
N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42808742
(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
cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671493

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H](C)c1nc(N2CCCN(C(=O)C3CC3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 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?
The InChIKey is UJOBEHGXVHRSSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33FN6O/c1-4-6-17(2)23-28-24(31-13-5-14-32(16-15-31)26(34)19-7-8-19)22-18(3)30-33(25(22)29-23)21-11-9-20(27)10-12-21/h9-12,17,19H,4-8,13-16H2,1-3H3/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 464.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93298981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).