2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

C32H28F3N7O2 — CID 156806516

IUPAC2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(Nc2ncc3cc(-c4cc(-c5c(C(N)=O)cc(C(F)(F)F)cc5N5CCOCC5)ccc4C)ncc3n2)cn1
InChIInChI=1S/C32H28F3N7O2/c1-18-3-5-20(29-25(30(36)43)13-22(32(33,34)35)14-28(29)42-7-9-44-10-8-42)11-24(18)26-12-21-15-39-31(41-27(21)17-38-26)40-23-6-4-19(2)37-16-23/h3-6,11-17H,7-10H2,1-2H3,(H2,36,43)(H,39,40,41)
InChIKeyMNRJQDFCYQMKBB-UHFFFAOYSA-N
MW599.62 g/mol
LogP6.07
Rot. Bonds6

About 2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 156806516) has the molecular formula C32H28F3N7O2 and a molecular weight of 599.62 g/mol. Its IUPAC name is 2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
PubChem CID156806516
Molecular FormulaC32H28F3N7O2
Molecular Weight599.62 g/mol
Exact Mass599.23
IUPAC Name2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(Nc2ncc3cc(-c4cc(-c5c(C(N)=O)cc(C(F)(F)F)cc5N5CCOCC5)ccc4C)ncc3n2)cn1
InChIInChI=1S/C32H28F3N7O2/c1-18-3-5-20(29-25(30(36)43)13-22(32(33,34)35)14-28(29)42-7-9-44-10-8-42)11-24(18)26-12-21-15-39-31(41-27(21)17-38-26)40-23-6-4-19(2)37-16-23/h3-6,11-17H,7-10H2,1-2H3,(H2,36,43)(H,39,40,41)
InChIKeyMNRJQDFCYQMKBB-UHFFFAOYSA-N
XLogP6.07
TPSA119.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 166658116
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 156806531
2-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 69272412
4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 140526540
methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]benzoate
CID 166898902
N-[2-(methylamino)ethyl]-6-(2-methylphenyl)-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 11612977
4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829298
2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 68819126
N-[4-methyl-3-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803184
6-(5-amino-2-methylphenyl)-8-methyl-N-(6-methyl-3-pyridinyl)quinazolin-2-amine
CID 166899002
N-[4-methyl-3-(5-morpholin-4-yl-3-pyridinyl)phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803173
N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803148

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 156806516) is 2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is Cc1ccc(Nc2ncc3cc(-c4cc(-c5c(C(N)=O)cc(C(F)(F)F)cc5N5CCOCC5)ccc4C)ncc3n2)cn1.
What is the InChIKey of 2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The InChIKey is MNRJQDFCYQMKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O2/c1-18-3-5-20(29-25(30(36)43)13-22(32(33,34)35)14-28(29)42-7-9-44-10-8-42)11-24(18)26-12-21-15-39-31(41-27(21)17-38-26)40-23-6-4-19(2)37-16-23/h3-6,11-17H,7-10H2,1-2H3,(H2,36,43)(H,39,40,41).
What are the key properties of 2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide has a molecular weight of 599.62 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 156806516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).