4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

C28H34N6O2S — CID 93126780

IUPAC4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCCC[C@@H](C)c1nc(N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C28H34N6O2S/c1-4-9-22(3)26-30-27(25-20-29-34(28(25)31-26)23-10-6-5-7-11-23)32-16-8-17-33(19-18-32)37(35,36)24-14-12-21(2)13-15-24/h5-7,10-15,20,22H,4,8-9,16-19H2,1-3H3/t22-/m1/s1
InChIKeyJLIJFRLTABMJGD-JOCHJYFZSA-N
MW518.69 g/mol
LogP4.93
Rot. Bonds7

About 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 93126780) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID93126780
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC Name4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCCC[C@@H](C)c1nc(N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C28H34N6O2S/c1-4-9-22(3)26-30-27(25-20-29-34(28(25)31-26)23-10-6-5-7-11-23)32-16-8-17-33(19-18-32)37(35,36)24-14-12-21(2)13-15-24/h5-7,10-15,20,22H,4,8-9,16-19H2,1-3H3/t22-/m1/s1
InChIKeyJLIJFRLTABMJGD-JOCHJYFZSA-N
XLogP4.93
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 93126671
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 93126692
6-cyclopropyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 42671904
cyclohexyl-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126684
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 93126728
naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42806386
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93126617
(3,5-dimethoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126717
(4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 98419133
(3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93126630
4-[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140983
1-(2-chlorophenyl)-6-ethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 42671902

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 93126780) is 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is CCC[C@@H](C)c1nc(N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is JLIJFRLTABMJGD-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-4-9-22(3)26-30-27(25-20-29-34(28(25)31-26)23-10-6-5-7-11-23)32-16-8-17-33(19-18-32)37(35,36)24-14-12-21(2)13-15-24/h5-7,10-15,20,22H,4,8-9,16-19H2,1-3H3/t22-/m1/s1.
What are the key properties of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 518.69 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 93126780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).