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

C32H28F3N7O3 — CID 156806533

IUPACN-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1nc(Nc2ccc(N3CCOCC3)nc2)nc2cnc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cc12
InChIInChI=1S/C32H28F3N7O3/c1-19-6-7-22(38-29(43)20-4-3-5-21(14-20)32(33,34)35)15-24(19)26-16-25-27(18-36-26)40-31(41-30(25)44-2)39-23-8-9-28(37-17-23)42-10-12-45-13-11-42/h3-9,14-18H,10-13H2,1-2H3,(H,38,43)(H,39,40,41)
InChIKeyWHFMUZJQYIONAR-UHFFFAOYSA-N
MW615.62 g/mol
LogP6.26
Rot. Bonds7

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

N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 156806533) has the molecular formula C32H28F3N7O3 and a molecular weight of 615.62 g/mol. Its IUPAC name is N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID156806533
Molecular FormulaC32H28F3N7O3
Molecular Weight615.62 g/mol
Exact Mass615.22
IUPAC NameN-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1nc(Nc2ccc(N3CCOCC3)nc2)nc2cnc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cc12
InChIInChI=1S/C32H28F3N7O3/c1-19-6-7-22(38-29(43)20-4-3-5-21(14-20)32(33,34)35)15-24(19)26-16-25-27(18-36-26)40-31(41-30(25)44-2)39-23-8-9-28(37-17-23)42-10-12-45-13-11-42/h3-9,14-18H,10-13H2,1-2H3,(H,38,43)(H,39,40,41)
InChIKeyWHFMUZJQYIONAR-UHFFFAOYSA-N
XLogP6.26
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

Kinase inhibitor, 5
CID 71463554
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
4-(2-methyl-4-(6-(2-morpholinoethylamino)pyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)-N-neopentylbenzamide
CID 44426287
9-(2,4-dimethoxypyrimidin-5-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780384
1-[4-[3-[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 71548718
[3-[6-[6-Methoxy-5-(trifluoromethyl)pyridin-3-yl]quinazolin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 89517065
[4-(7-Morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473345
US8653087, III-2
CID 68035603
US8653087, III-31
CID 68035656
US8653087, III-41
CID 68035668
US8653087, III-147
CID 68035843
US8653087, III-148
CID 68035844

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 156806533) is N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is COc1nc(Nc2ccc(N3CCOCC3)nc2)nc2cnc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cc12.
What is the InChIKey of N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WHFMUZJQYIONAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O3/c1-19-6-7-22(38-29(43)20-4-3-5-21(14-20)32(33,34)35)15-24(19)26-16-25-27(18-36-26)40-31(41-30(25)44-2)39-23-8-9-28(37-17-23)42-10-12-45-13-11-42/h3-9,14-18H,10-13H2,1-2H3,(H,38,43)(H,39,40,41).
What are the key properties of N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 615.62 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 156806533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).