6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C29H29F2N9O5S2 — CID 164925861

IUPAC6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(-c2cccc(S(=O)(=O)n3cncn3)c2)ccc1Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C29H29F2N9O5S2/c1-18-20(6-7-25(35-18)19-4-3-5-23(12-19)47(44,45)40-17-32-16-34-40)15-39-27-21(13-24(26(30)31)28(39)41)14-33-29(37-27)36-22-8-10-38(11-9-22)46(2,42)43/h3-7,12-14,16-17,22,26H,8-11,15H2,1-2H3,(H,33,36,37)
InChIKeyUWKRPWNZQYFPCY-UHFFFAOYSA-N
MW685.74 g/mol
LogP2.81
Rot. Bonds9

About 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925861) has the molecular formula C29H29F2N9O5S2 and a molecular weight of 685.74 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164925861
Molecular FormulaC29H29F2N9O5S2
Molecular Weight685.74 g/mol
Exact Mass685.17
IUPAC Name6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(-c2cccc(S(=O)(=O)n3cncn3)c2)ccc1Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C29H29F2N9O5S2/c1-18-20(6-7-25(35-18)19-4-3-5-23(12-19)47(44,45)40-17-32-16-34-40)15-39-27-21(13-24(26(30)31)28(39)41)14-33-29(37-27)36-22-8-10-38(11-9-22)46(2,42)43/h3-7,12-14,16-17,22,26H,8-11,15H2,1-2H3,(H,33,36,37)
InChIKeyUWKRPWNZQYFPCY-UHFFFAOYSA-N
XLogP2.81
TPSA174.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925861) is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is Cc1nc(-c2cccc(S(=O)(=O)n3cncn3)c2)ccc1Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21.
What is the InChIKey of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is UWKRPWNZQYFPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N9O5S2/c1-18-20(6-7-25(35-18)19-4-3-5-23(12-19)47(44,45)40-17-32-16-34-40)15-39-27-21(13-24(26(30)31)28(39)41)14-33-29(37-27)36-22-8-10-38(11-9-22)46(2,42)43/h3-7,12-14,16-17,22,26H,8-11,15H2,1-2H3,(H,33,36,37).
What are the key properties of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 685.74 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[2-methyl-6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).