N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide

C27H25F3N6O3 — CID 46873217

IUPACN-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCOCC5)nc34)c2)cc1C(F)(F)F
InChIInChI=1S/C27H25F3N6O3/c1-16-3-4-17(26(37)33-18-5-7-22(38-2)19(14-18)27(28,29)30)13-21(16)34-25-24-20(31-15-32-25)6-8-23(35-24)36-9-11-39-12-10-36/h3-8,13-15H,9-12H2,1-2H3,(H,33,37)(H,31,32,34)
InChIKeyLBWDMROWOHFZNL-UHFFFAOYSA-N
MW538.53 g/mol
LogP5.19
Rot. Bonds6

About N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide

N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 46873217) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
PubChem CID46873217
Molecular FormulaC27H25F3N6O3
Molecular Weight538.53 g/mol
Exact Mass538.19
IUPAC NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCOCC5)nc34)c2)cc1C(F)(F)F
InChIInChI=1S/C27H25F3N6O3/c1-16-3-4-17(26(37)33-18-5-7-22(38-2)19(14-18)27(28,29)30)13-21(16)34-25-24-20(31-15-32-25)6-8-23(35-24)36-9-11-39-12-10-36/h3-8,13-15H,9-12H2,1-2H3,(H,33,37)(H,31,32,34)
InChIKeyLBWDMROWOHFZNL-UHFFFAOYSA-N
XLogP5.19
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 77397939
N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide
CID 77014415
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 16746701
4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16746774
N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 22732258
3-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 16579252
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 143951840
3,4-dimethoxy-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 44826867
N-(3,4-dimethylphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 17424831
N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine
CID 90919353
4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 25055976
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-morpholin-4-ylpyridine-3-carboxamide
CID 51324941

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide (CID 46873217) is N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide is COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCOCC5)nc34)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is LBWDMROWOHFZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c1-16-3-4-17(26(37)33-18-5-7-22(38-2)19(14-18)27(28,29)30)13-21(16)34-25-24-20(31-15-32-25)6-8-23(35-24)36-9-11-39-12-10-36/h3-8,13-15H,9-12H2,1-2H3,(H,33,37)(H,31,32,34).
What are the key properties of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide?
N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 538.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 46873217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).