(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one

C29H41FN6O — CID 93298915

IUPAC(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one
SMILESCCCCc1nc(N2CCCN(C(=O)[C@@H](CC)CCCC)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H41FN6O/c1-5-8-11-22(7-3)29(37)35-18-10-17-34(19-20-35)27-26-21(4)33-36(24-15-13-23(30)14-16-24)28(26)32-25(31-27)12-9-6-2/h13-16,22H,5-12,17-20H2,1-4H3/t22-/m0/s1
InChIKeySTDMNMHDTJXNPT-QFIPXVFZSA-N
MW508.69 g/mol
LogP5.86
Rot. Bonds10

About (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one

(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one (PubChem CID 93298915) has the molecular formula C29H41FN6O and a molecular weight of 508.69 g/mol. Its IUPAC name is (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one
PubChem CID93298915
Molecular FormulaC29H41FN6O
Molecular Weight508.69 g/mol
Exact Mass508.33
IUPAC Name(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one
SMILESCCCCc1nc(N2CCCN(C(=O)[C@@H](CC)CCCC)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H41FN6O/c1-5-8-11-22(7-3)29(37)35-18-10-17-34(19-20-35)27-26-21(4)33-36(24-15-13-23(30)14-16-24)28(26)32-25(31-27)12-9-6-2/h13-16,22H,5-12,17-20H2,1-4H3/t22-/m0/s1
InChIKeySTDMNMHDTJXNPT-QFIPXVFZSA-N
XLogP5.86
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one with MolForge

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Related Compounds

(2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 93299182
(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone
CID 98416459
(2R)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone
CID 98416458
(2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 93126060
1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one
CID 83275879
(2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98368676
1-[4-[6-ethyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42671510
(E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42808658
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
1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42808657

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
The IUPAC name of (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one (CID 93298915) is (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one.
What is the SMILES notation for (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
The canonical SMILES for (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one is CCCCc1nc(N2CCCN(C(=O)[C@@H](CC)CCCC)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
The InChIKey is STDMNMHDTJXNPT-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H41FN6O/c1-5-8-11-22(7-3)29(37)35-18-10-17-34(19-20-35)27-26-21(4)33-36(24-15-13-23(30)14-16-24)28(26)32-25(31-27)12-9-6-2/h13-16,22H,5-12,17-20H2,1-4H3/t22-/m0/s1.
What are the key properties of (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one has a molecular weight of 508.69 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 93298915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).