3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione

C24H19F3N4O5S — CID 58591152

IUPAC3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)cc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C24H19F3N4O5S/c1-29-19(32)13-18(28-14-7-11-17(12-8-14)37(35,36)24(25,26)27)20-21(29)30(15-5-3-2-4-6-15)23(34)31(22(20)33)16-9-10-16/h2-8,11-13,16,28H,9-10H2,1H3
InChIKeySXPVSRDIBLHXLB-UHFFFAOYSA-N
MW532.50 g/mol
LogP3.22
Rot. Bonds5

About 3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 58591152) has the molecular formula C24H19F3N4O5S and a molecular weight of 532.50 g/mol. Its IUPAC name is 3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID58591152
Molecular FormulaC24H19F3N4O5S
Molecular Weight532.50 g/mol
Exact Mass532.10
IUPAC Name3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)cc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C24H19F3N4O5S/c1-29-19(32)13-18(28-14-7-11-17(12-8-14)37(35,36)24(25,26)27)20-21(29)30(15-5-3-2-4-6-15)23(34)31(22(20)33)16-9-10-16/h2-8,11-13,16,28H,9-10H2,1H3
InChIKeySXPVSRDIBLHXLB-UHFFFAOYSA-N
XLogP3.22
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione (CID 58591152) is 3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione is Cn1c(=O)cc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21.
What is the InChIKey of 3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is SXPVSRDIBLHXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O5S/c1-29-19(32)13-18(28-14-7-11-17(12-8-14)37(35,36)24(25,26)27)20-21(29)30(15-5-3-2-4-6-15)23(34)31(22(20)33)16-9-10-16/h2-8,11-13,16,28H,9-10H2,1H3.
What are the key properties of 3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 532.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 58591152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).