N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C33H33F3N8O4 — CID 59711893

IUPACN-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(Nc4cccnc4C)nc3N(CCN3CCOCC3)C2=O)c1
InChIInChI=1S/C33H33F3N8O4/c1-21-28(7-4-8-37-21)40-31-38-19-23-20-44(32(46)43(29(23)41-31)10-9-42-11-13-48-14-12-42)26-16-25(17-27(18-26)47-2)39-30(45)22-5-3-6-24(15-22)33(34,35)36/h3-8,15-19H,9-14,20H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyUSSOASRHPPRLAI-UHFFFAOYSA-N
MW662.67 g/mol
LogP5.48
Rot. Bonds9

About N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711893) has the molecular formula C33H33F3N8O4 and a molecular weight of 662.67 g/mol. Its IUPAC name is N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID59711893
Molecular FormulaC33H33F3N8O4
Molecular Weight662.67 g/mol
Exact Mass662.26
IUPAC NameN-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(Nc4cccnc4C)nc3N(CCN3CCOCC3)C2=O)c1
InChIInChI=1S/C33H33F3N8O4/c1-21-28(7-4-8-37-21)40-31-38-19-23-20-44(32(46)43(29(23)41-31)10-9-42-11-13-48-14-12-42)26-16-25(17-27(18-26)47-2)39-30(45)22-5-3-6-24(15-22)33(34,35)36/h3-8,15-19H,9-14,20H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyUSSOASRHPPRLAI-UHFFFAOYSA-N
XLogP5.48
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.67
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632882
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
Bay-885
CID 134128280
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341660
N-[3-[6-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 72202930
Mnk/pim-IN-1
CID 150237192
N-[2-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-5-yl]benzamide
CID 23646073
4-ethyl-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646076
N-[3-[[3-[6-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 53348187
[4-[4-(4-Fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
CID 164617145
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]benzamide
CID 164621873

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 59711893) is N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(Nc4cccnc4C)nc3N(CCN3CCOCC3)C2=O)c1.
What is the InChIKey of N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is USSOASRHPPRLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O4/c1-21-28(7-4-8-37-21)40-31-38-19-23-20-44(32(46)43(29(23)41-31)10-9-42-11-13-48-14-12-42)26-16-25(17-27(18-26)47-2)39-30(45)22-5-3-6-24(15-22)33(34,35)36/h3-8,15-19H,9-14,20H2,1-2H3,(H,39,45)(H,38,40,41).
What are the key properties of N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 662.67 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).