8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol

C25H30N8O5S2 — CID 164925539

IUPAC8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol
SMILESCS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(Cc2ccc(S(=O)(=O)n4cnc(C5CC5)n4)cc2)C(O)C=C3)CC1
InChIInChI=1S/C25H30N8O5S2/c1-39(35,36)31-12-10-20(11-13-31)28-25-26-14-19-6-9-22(34)32(24(19)29-25)15-17-2-7-21(8-3-17)40(37,38)33-16-27-23(30-33)18-4-5-18/h2-3,6-9,14,16,18,20,22,34H,4-5,10-13,15H2,1H3,(H,26,28,29)
InChIKeyQEUSJKNWTKDKOK-UHFFFAOYSA-N
MW586.70 g/mol
LogP1.37
Rot. Bonds8

About 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol

8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol (PubChem CID 164925539) has the molecular formula C25H30N8O5S2 and a molecular weight of 586.70 g/mol. Its IUPAC name is 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol.

Molecular Properties

Compound Name8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol
PubChem CID164925539
Molecular FormulaC25H30N8O5S2
Molecular Weight586.70 g/mol
Exact Mass586.18
IUPAC Name8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol
SMILESCS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(Cc2ccc(S(=O)(=O)n4cnc(C5CC5)n4)cc2)C(O)C=C3)CC1
InChIInChI=1S/C25H30N8O5S2/c1-39(35,36)31-12-10-20(11-13-31)28-25-26-14-19-6-9-22(34)32(24(19)29-25)15-17-2-7-21(8-3-17)40(37,38)33-16-27-23(30-33)18-4-5-18/h2-3,6-9,14,16,18,20,22,34H,4-5,10-13,15H2,1H3,(H,26,28,29)
InChIKeyQEUSJKNWTKDKOK-UHFFFAOYSA-N
XLogP1.37
TPSA163.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol with MolForge

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Related Compounds

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
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
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
8-cyclopentyl-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]-7H-pyrido[2,3-d]pyrimidin-7-ol
CID 166904541
8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164926360
N-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]propanamide
CID 170537994
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
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
8-(1-hydroxy-2-methylpropan-2-yl)-6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232970
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
6-[2-[6-(difluoromethyl)-7-hydroxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-8-yl]ethylamino]-1H-indole-2-sulfonyl chloride
CID 167189831
7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine
CID 170267694

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol?
The IUPAC name of 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol (CID 164925539) is 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol.
What is the SMILES notation for 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol?
The canonical SMILES for 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol is CS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(Cc2ccc(S(=O)(=O)n4cnc(C5CC5)n4)cc2)C(O)C=C3)CC1.
What is the InChIKey of 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol?
The InChIKey is QEUSJKNWTKDKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O5S2/c1-39(35,36)31-12-10-20(11-13-31)28-25-26-14-19-6-9-22(34)32(24(19)29-25)15-17-2-7-21(8-3-17)40(37,38)33-16-27-23(30-33)18-4-5-18/h2-3,6-9,14,16,18,20,22,34H,4-5,10-13,15H2,1H3,(H,26,28,29).
What are the key properties of 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol?
8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol has a molecular weight of 586.70 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7H-pyrido[2,3-d]pyrimidin-7-ol is sourced from PubChem (CID 164925539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).