(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

C35H38N6O — CID 98368682

IUPAC(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
SMILESCC[C@H](C(=O)N1CCCN(c2nc(Cc3ccc(C)cc3)nc3c2c(C)nn3-c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C35H38N6O/c1-4-30(28-12-7-5-8-13-28)35(42)40-21-11-20-39(22-23-40)33-32-26(3)38-41(29-14-9-6-10-15-29)34(32)37-31(36-33)24-27-18-16-25(2)17-19-27/h5-10,12-19,30H,4,11,20-24H2,1-3H3/t30-/m0/s1
InChIKeyJCQPUNFQKDAPIG-PMERELPUSA-N
MW558.73 g/mol
LogP6.26
Rot. Bonds7

About (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

(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 (PubChem CID 98368682) has the molecular formula C35H38N6O and a molecular weight of 558.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98368682
Molecular FormulaC35H38N6O
Molecular Weight558.73 g/mol
Exact Mass558.31
IUPAC Name(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
SMILESCC[C@H](C(=O)N1CCCN(c2nc(Cc3ccc(C)cc3)nc3c2c(C)nn3-c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C35H38N6O/c1-4-30(28-12-7-5-8-13-28)35(42)40-21-11-20-39(22-23-40)33-32-26(3)38-41(29-14-9-6-10-15-29)34(32)37-31(36-33)24-27-18-16-25(2)17-19-27/h5-10,12-19,30H,4,11,20-24H2,1-3H3/t30-/m0/s1
InChIKeyJCQPUNFQKDAPIG-PMERELPUSA-N
XLogP6.26
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 93126060
(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
2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol
CID 46132794
(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)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 93126527
(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
[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 42671440
cyclopropyl-[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671439
[4-(6-ethyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671448
4-[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide
CID 42671605

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C(=O)N1CCCN(c2nc(Cc3ccc(C)cc3)nc3c2c(C)nn3-c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is JCQPUNFQKDAPIG-PMERELPUSA-N. The full InChI is InChI=1S/C35H38N6O/c1-4-30(28-12-7-5-8-13-28)35(42)40-21-11-20-39(22-23-40)33-32-26(3)38-41(29-14-9-6-10-15-29)34(32)37-31(36-33)24-27-18-16-25(2)17-19-27/h5-10,12-19,30H,4,11,20-24H2,1-3H3/t30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 558.73 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98368682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).