N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C28H20ClF3N6O — CID 156806521

IUPACN-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Nc2nc(Cl)c3cc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ncc3n2)cn1
InChIInChI=1S/C28H20ClF3N6O/c1-15-6-8-19(35-26(39)17-4-3-5-18(10-17)28(30,31)32)11-21(15)23-12-22-24(14-34-23)37-27(38-25(22)29)36-20-9-7-16(2)33-13-20/h3-14H,1-2H3,(H,35,39)(H,36,37,38)
InChIKeyVYPDDDWMSZTJSM-UHFFFAOYSA-N
MW548.96 g/mol
LogP7.37
Rot. Bonds5

About N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 156806521) has the molecular formula C28H20ClF3N6O and a molecular weight of 548.96 g/mol. Its IUPAC name is N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID156806521
Molecular FormulaC28H20ClF3N6O
Molecular Weight548.96 g/mol
Exact Mass548.13
IUPAC NameN-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Nc2nc(Cl)c3cc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ncc3n2)cn1
InChIInChI=1S/C28H20ClF3N6O/c1-15-6-8-19(35-26(39)17-4-3-5-18(10-17)28(30,31)32)11-21(15)23-12-22-24(14-34-23)37-27(38-25(22)29)36-20-9-7-16(2)33-13-20/h3-14H,1-2H3,(H,35,39)(H,36,37,38)
InChIKeyVYPDDDWMSZTJSM-UHFFFAOYSA-N
XLogP7.37
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Flumatinib
CID 46848036
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
N-{2-[(N,N-Diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-YL]benzamide
CID 15991575
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminopyrimidine amide, 18
CID 16118193
Aminopyrimidine amide, 13b
CID 16118737
2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
CID 24823590
Aminoquinazoline amide, 35
CID 25138148
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
Aminopyrimidine amide, 13d
CID 16118739
Blk-IN-1
CID 71519693

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 156806521) is N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Nc2nc(Cl)c3cc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ncc3n2)cn1.
What is the InChIKey of N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VYPDDDWMSZTJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N6O/c1-15-6-8-19(35-26(39)17-4-3-5-18(10-17)28(30,31)32)11-21(15)23-12-22-24(14-34-23)37-27(38-25(22)29)36-20-9-7-16(2)33-13-20/h3-14H,1-2H3,(H,35,39)(H,36,37,38).
What are the key properties of N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 548.96 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 156806521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).