N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C27H26F3N7O3 — CID 68819889

IUPACN-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1c(CCN2CCOCC2)c2cnc(N)nc2nc1=O
InChIInChI=1S/C27H26F3N7O3/c1-16-5-6-19(33-24(38)17-3-2-4-18(13-17)27(28,29)30)14-22(16)37-21(7-8-36-9-11-40-12-10-36)20-15-32-25(31)34-23(20)35-26(37)39/h2-6,13-15H,7-12H2,1H3,(H,33,38)(H2,31,34,35,39)
InChIKeyPCZWYDXYHFUPAY-UHFFFAOYSA-N
MW553.55 g/mol
LogP3.21
Rot. Bonds6

About N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 68819889) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID68819889
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC NameN-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1c(CCN2CCOCC2)c2cnc(N)nc2nc1=O
InChIInChI=1S/C27H26F3N7O3/c1-16-5-6-19(33-24(38)17-3-2-4-18(13-17)27(28,29)30)14-22(16)37-21(7-8-36-9-11-40-12-10-36)20-15-32-25(31)34-23(20)35-26(37)39/h2-6,13-15H,7-12H2,1H3,(H,33,38)(H2,31,34,35,39)
InChIKeyPCZWYDXYHFUPAY-UHFFFAOYSA-N
XLogP3.21
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[7-(3-aminoanilino)-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68804822
N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68806552
N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68804892
N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 172606293
N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25072391
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-morpholin-4-ylpropylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121914
N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylsulfonylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59711830
N-[4-methyl-3-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 118887175
N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11444179
N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 138714306
6-(2-morpholin-4-ylethylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109154066
N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 68803739

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 68819889) is N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1c(CCN2CCOCC2)c2cnc(N)nc2nc1=O.
What is the InChIKey of N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PCZWYDXYHFUPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-16-5-6-19(33-24(38)17-3-2-4-18(13-17)27(28,29)30)14-22(16)37-21(7-8-36-9-11-40-12-10-36)20-15-32-25(31)34-23(20)35-26(37)39/h2-6,13-15H,7-12H2,1H3,(H,33,38)(H2,31,34,35,39).
What are the key properties of N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 553.55 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68819889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).