3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C28H28F3N7O3 — CID 77397939

IUPAC3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CC(C)OC(C)C5)nc34)c2)cc1C(F)(F)F
InChIInChI=1S/C28H28F3N7O3/c1-15-5-6-18(26(39)35-19-7-8-23(40-4)20(10-19)28(29,30)31)9-21(15)36-25-24-22(33-14-34-25)11-32-27(37-24)38-12-16(2)41-17(3)13-38/h5-11,14,16-17H,12-13H2,1-4H3,(H,35,39)(H,33,34,36)
InChIKeyNMPSILGEOPZROC-UHFFFAOYSA-N
MW567.57 g/mol
LogP5.37
Rot. Bonds6

About 3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 77397939) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID77397939
Molecular FormulaC28H28F3N7O3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC Name3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CC(C)OC(C)C5)nc34)c2)cc1C(F)(F)F
InChIInChI=1S/C28H28F3N7O3/c1-15-5-6-18(26(39)35-19-7-8-23(40-4)20(10-19)28(29,30)31)9-21(15)36-25-24-22(33-14-34-25)11-32-27(37-24)38-12-16(2)41-17(3)13-38/h5-11,14,16-17H,12-13H2,1-4H3,(H,35,39)(H,33,34,36)
InChIKeyNMPSILGEOPZROC-UHFFFAOYSA-N
XLogP5.37
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide
CID 77014415
N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 46873217
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-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 143951840
3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146556228
N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzamide
CID 5299499
4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 52545008
3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 167817033
3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46181493
3-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 16579252
N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide
CID 23627606

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 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) is 3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CC(C)OC(C)C5)nc34)c2)cc1C(F)(F)F.
What is the InChIKey of 3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is NMPSILGEOPZROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-15-5-6-18(26(39)35-19-7-8-23(40-4)20(10-19)28(29,30)31)9-21(15)36-25-24-22(33-14-34-25)11-32-27(37-24)38-12-16(2)41-17(3)13-38/h5-11,14,16-17H,12-13H2,1-4H3,(H,35,39)(H,33,34,36).
What are the key properties of 3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 567.57 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 77397939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).