N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide

C31H25ClF3N5O3 — CID 53348085

IUPACN-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCC(O)c1cccc(Nc2ncc3cc(-c4cc(N(C)C(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)c(=O)n(C)c3n2)c1
InChIInChI=1S/C31H25ClF3N5O3/c1-17(41)18-6-5-9-22(13-18)37-30-36-16-20-14-25(29(43)40(3)27(20)38-30)24-15-23(10-11-26(24)32)39(2)28(42)19-7-4-8-21(12-19)31(33,34)35/h4-17,41H,1-3H3,(H,36,37,38)
InChIKeyGUMRJVUMMIRKCX-UHFFFAOYSA-N
MW608.02 g/mol
LogP6.74
Rot. Bonds6

About N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide

N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 53348085) has the molecular formula C31H25ClF3N5O3 and a molecular weight of 608.02 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID53348085
Molecular FormulaC31H25ClF3N5O3
Molecular Weight608.02 g/mol
Exact Mass607.16
IUPAC NameN-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCC(O)c1cccc(Nc2ncc3cc(-c4cc(N(C)C(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)c(=O)n(C)c3n2)c1
InChIInChI=1S/C31H25ClF3N5O3/c1-17(41)18-6-5-9-22(13-18)37-30-36-16-20-14-25(29(43)40(3)27(20)38-30)24-15-23(10-11-26(24)32)39(2)28(42)19-7-4-8-21(12-19)31(33,34)35/h4-17,41H,1-3H3,(H,36,37,38)
InChIKeyGUMRJVUMMIRKCX-UHFFFAOYSA-N
XLogP6.74
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.02
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

PD-166326
CID 447700
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 55
CID 5327901
3-((6-(2,6-Dichlorophenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)benzoic acid
CID 5327916
Type II inhibitor, 12
CID 53348084
6-(2,6-dichlorophenyl)-2-(3-((2,3-dihydroxypropoxy)methyl)phenylamino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 10413666
Type I progenitor, 11
CID 53348083
6-(2,6-Dichloro-3-hydroxymethyl-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390951
2,4-Dichloro-3-(8-methyl-7-oxo-2-phenylamino-7,8-dihydro-pyrido[2,3-d]pyrimidin-6-yl)-benzoic acid
CID 44390985
6-(2,6-dichlorophenyl)-2-(4-(2-hydroxyethyl)phenylamino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 45487992
4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 118307633
N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide
CID 167830641
8-(4-Aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 177381197

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide (CID 53348085) is N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide is CC(O)c1cccc(Nc2ncc3cc(-c4cc(N(C)C(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)c(=O)n(C)c3n2)c1.
What is the InChIKey of N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is GUMRJVUMMIRKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF3N5O3/c1-17(41)18-6-5-9-22(13-18)37-30-36-16-20-14-25(29(43)40(3)27(20)38-30)24-15-23(10-11-26(24)32)39(2)28(42)19-7-4-8-21(12-19)31(33,34)35/h4-17,41H,1-3H3,(H,36,37,38).
What are the key properties of N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 608.02 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-[3-(1-hydroxyethyl)anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53348085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).