N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C29H24F3N7O4S — CID 68806552

IUPACN-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1c(C)c2cnc(Nc3cccc(NS(C)(=O)=O)c3)nc2nc1=O
InChIInChI=1S/C29H24F3N7O4S/c1-16-10-11-21(34-26(40)18-6-4-7-19(12-18)29(30,31)32)14-24(16)39-17(2)23-15-33-27(36-25(23)37-28(39)41)35-20-8-5-9-22(13-20)38-44(3,42)43/h4-15,38H,1-3H3,(H,34,40)(H,35,36,37,41)
InChIKeyHURKNAXNZJUTLE-UHFFFAOYSA-N
MW623.62 g/mol
LogP5.18
Rot. Bonds7

About N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 68806552) has the molecular formula C29H24F3N7O4S and a molecular weight of 623.62 g/mol. Its IUPAC name is N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID68806552
Molecular FormulaC29H24F3N7O4S
Molecular Weight623.62 g/mol
Exact Mass623.16
IUPAC NameN-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1c(C)c2cnc(Nc3cccc(NS(C)(=O)=O)c3)nc2nc1=O
InChIInChI=1S/C29H24F3N7O4S/c1-16-10-11-21(34-26(40)18-6-4-7-19(12-18)29(30,31)32)14-24(16)39-17(2)23-15-33-27(36-25(23)37-28(39)41)35-20-8-5-9-22(13-20)38-44(3,42)43/h4-15,38H,1-3H3,(H,34,40)(H,35,36,37,41)
InChIKeyHURKNAXNZJUTLE-UHFFFAOYSA-N
XLogP5.18
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.62
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[7-(3-aminoanilino)-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68804822
N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68804892
N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68819889
4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 68805624
N-[4-methyl-3-[1-methyl-7-(3-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 143371931
N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11444179
N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylsulfonylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59711830
N-[3-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 69230195
N-[3-[4-(6-amino-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 165113852
N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 122640308
N-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109266873
N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 68803739

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 68806552) is N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1c(C)c2cnc(Nc3cccc(NS(C)(=O)=O)c3)nc2nc1=O.
What is the InChIKey of N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HURKNAXNZJUTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O4S/c1-16-10-11-21(34-26(40)18-6-4-7-19(12-18)29(30,31)32)14-24(16)39-17(2)23-15-33-27(36-25(23)37-28(39)41)35-20-8-5-9-22(13-20)38-44(3,42)43/h4-15,38H,1-3H3,(H,34,40)(H,35,36,37,41).
What are the key properties of N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 623.62 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68806552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).