2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide

C24H27N9O6S2 — CID 164925703

IUPAC2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide
SMILESCS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(CC(=O)NCc4ccc(S(=O)(=O)n5cncn5)cc4)c3n2)CC1
InChIInChI=1S/C24H27N9O6S2/c1-40(36,37)31-10-8-19(9-11-31)29-24-27-13-18-4-7-22(35)32(23(18)30-24)14-21(34)26-12-17-2-5-20(6-3-17)41(38,39)33-16-25-15-28-33/h2-7,13,15-16,19H,8-12,14H2,1H3,(H,26,34)(H,27,29,30)
InChIKeyWEQYZRUCZOGMLO-UHFFFAOYSA-N
MW601.67 g/mol
LogP-0.23
Rot. Bonds9

About 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide

2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide (PubChem CID 164925703) has the molecular formula C24H27N9O6S2 and a molecular weight of 601.67 g/mol. Its IUPAC name is 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide
PubChem CID164925703
Molecular FormulaC24H27N9O6S2
Molecular Weight601.67 g/mol
Exact Mass601.15
IUPAC Name2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide
SMILESCS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(CC(=O)NCc4ccc(S(=O)(=O)n5cncn5)cc4)c3n2)CC1
InChIInChI=1S/C24H27N9O6S2/c1-40(36,37)31-10-8-19(9-11-31)29-24-27-13-18-4-7-22(35)32(23(18)30-24)14-21(34)26-12-17-2-5-20(6-3-17)41(38,39)33-16-25-15-28-33/h2-7,13,15-16,19H,8-12,14H2,1H3,(H,26,34)(H,27,29,30)
InChIKeyWEQYZRUCZOGMLO-UHFFFAOYSA-N
XLogP-0.23
TPSA191.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

N-[4-[(3-acetamido-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide
CID 164926256
N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide
CID 164926004
2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164926258
6-(difluoromethyl)-8-[[4-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164926200
N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide
CID 164925944
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164925757
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)propyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164925711
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]carbamate
CID 170537962
8-[(4S,7R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 170268236
8-[(1S,2S,3S)-3-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253161
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164926074
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide (CID 164925703) is 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide is CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(CC(=O)NCc4ccc(S(=O)(=O)n5cncn5)cc4)c3n2)CC1.
What is the InChIKey of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide?
The InChIKey is WEQYZRUCZOGMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O6S2/c1-40(36,37)31-10-8-19(9-11-31)29-24-27-13-18-4-7-22(35)32(23(18)30-24)14-21(34)26-12-17-2-5-20(6-3-17)41(38,39)33-16-25-15-28-33/h2-7,13,15-16,19H,8-12,14H2,1H3,(H,26,34)(H,27,29,30).
What are the key properties of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide?
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide has a molecular weight of 601.67 g/mol, XLogP of -0.23, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 164925703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).