(2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one

C31H38N6O — CID 93126060

IUPAC(2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
SMILESCCCCc1nc(N2CCCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c2c(C)nn(-c3ccccc3)c2n1
InChIInChI=1S/C31H38N6O/c1-4-6-18-27-32-29(28-23(3)34-37(30(28)33-27)25-16-11-8-12-17-25)35-19-13-20-36(22-21-35)31(38)26(5-2)24-14-9-7-10-15-24/h7-12,14-17,26H,4-6,13,18-22H2,1-3H3/t26-/m0/s1
InChIKeyUBWOBAGSKNVFHS-SANMLTNESA-N
MW510.69 g/mol
LogP5.70
Rot. Bonds8

About (2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one

(2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one (PubChem CID 93126060) has the molecular formula C31H38N6O and a molecular weight of 510.69 g/mol. Its IUPAC name is (2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
PubChem CID93126060
Molecular FormulaC31H38N6O
Molecular Weight510.69 g/mol
Exact Mass510.31
IUPAC Name(2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
SMILESCCCCc1nc(N2CCCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c2c(C)nn(-c3ccccc3)c2n1
InChIInChI=1S/C31H38N6O/c1-4-6-18-27-32-29(28-23(3)34-37(30(28)33-27)25-16-11-8-12-17-25)35-19-13-20-36(22-21-35)31(38)26(5-2)24-14-9-7-10-15-24/h7-12,14-17,26H,4-6,13,18-22H2,1-3H3/t26-/m0/s1
InChIKeyUBWOBAGSKNVFHS-SANMLTNESA-N
XLogP5.70
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

(2S)-1-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98368682
(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-[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
(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
(2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 93126527
(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
(4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42805350
[4-(6-ethyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671448
(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 93126543
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (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) is (2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one is CCCCc1nc(N2CCCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c2c(C)nn(-c3ccccc3)c2n1.
What is the InChIKey of (2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
The InChIKey is UBWOBAGSKNVFHS-SANMLTNESA-N. The full InChI is InChI=1S/C31H38N6O/c1-4-6-18-27-32-29(28-23(3)34-37(30(28)33-27)25-16-11-8-12-17-25)35-19-13-20-36(22-21-35)31(38)26(5-2)24-14-9-7-10-15-24/h7-12,14-17,26H,4-6,13,18-22H2,1-3H3/t26-/m0/s1.
What are the key properties of (2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
(2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one has a molecular weight of 510.69 g/mol, XLogP of 5.70, 8 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-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 93126060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).