N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide

C29H30N8O3S — CID 44907813

IUPACN-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n(-c2ncnc3c2cnn3-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C29H30N8O3S/c1-19-7-10-23(15-20(19)2)36-27-25(17-32-36)28(31-18-30-27)37-26(16-21(3)34-37)33-29(38)22-8-11-24(12-9-22)41(39,40)35-13-5-4-6-14-35/h7-12,15-18H,4-6,13-14H2,1-3H3,(H,33,38)
InChIKeyLHDQSHCYNGIWOL-UHFFFAOYSA-N
MW570.68 g/mol
LogP4.35
Rot. Bonds6

About N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide

N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 44907813) has the molecular formula C29H30N8O3S and a molecular weight of 570.68 g/mol. Its IUPAC name is N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID44907813
Molecular FormulaC29H30N8O3S
Molecular Weight570.68 g/mol
Exact Mass570.22
IUPAC NameN-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n(-c2ncnc3c2cnn3-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C29H30N8O3S/c1-19-7-10-23(15-20(19)2)36-27-25(17-32-36)28(31-18-30-27)37-26(16-21(3)34-37)33-29(38)22-8-11-24(12-9-22)41(39,40)35-13-5-4-6-14-35/h7-12,15-18H,4-6,13-14H2,1-3H3,(H,33,38)
InChIKeyLHDQSHCYNGIWOL-UHFFFAOYSA-N
XLogP4.35
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide
CID 16809410
2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1445363
4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 41241902
2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide
CID 27477336
N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 73451706
4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
CID 18570155
N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 27477328
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 44907682
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4621626
N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 27477182
N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 18570109

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide (CID 44907813) is N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide is Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n(-c2ncnc3c2cnn3-c2ccc(C)c(C)c2)n1.
What is the InChIKey of N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is LHDQSHCYNGIWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3S/c1-19-7-10-23(15-20(19)2)36-27-25(17-32-36)28(31-18-30-27)37-26(16-21(3)34-37)33-29(38)22-8-11-24(12-9-22)41(39,40)35-13-5-4-6-14-35/h7-12,15-18H,4-6,13-14H2,1-3H3,(H,33,38).
What are the key properties of N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide?
N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 570.68 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 44907813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).