3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide

C36H40F3N9O3 — CID 59711907

IUPAC3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(OC)cc(N4Cc5cnc(Nc6ccc(C)nc6)nc5N(CC)C4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H40F3N9O3/c1-5-45-11-13-46(14-12-45)21-24-8-10-27(17-31(24)36(37,38)39)42-33(49)25-15-29(18-30(16-25)51-4)48-22-26-19-41-34(43-28-9-7-23(3)40-20-28)44-32(26)47(6-2)35(48)50/h7-10,15-20H,5-6,11-14,21-22H2,1-4H3,(H,42,49)(H,41,43,44)
InChIKeyMMTXXGRTMFAOGC-UHFFFAOYSA-N
MW703.77 g/mol
LogP6.31
Rot. Bonds10

About 3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide

3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide (PubChem CID 59711907) has the molecular formula C36H40F3N9O3 and a molecular weight of 703.77 g/mol. Its IUPAC name is 3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
PubChem CID59711907
Molecular FormulaC36H40F3N9O3
Molecular Weight703.77 g/mol
Exact Mass703.32
IUPAC Name3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(OC)cc(N4Cc5cnc(Nc6ccc(C)nc6)nc5N(CC)C4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H40F3N9O3/c1-5-45-11-13-46(14-12-45)21-24-8-10-27(17-31(24)36(37,38)39)42-33(49)25-15-29(18-30(16-25)51-4)48-22-26-19-41-34(43-28-9-7-23(3)40-20-28)44-32(26)47(6-2)35(48)50/h7-10,15-20H,5-6,11-14,21-22H2,1-4H3,(H,42,49)(H,41,43,44)
InChIKeyMMTXXGRTMFAOGC-UHFFFAOYSA-N
XLogP6.31
TPSA119.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.77
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide with MolForge

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Related Compounds

4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
2-(Methylamino)pyrimidine 56
CID 23646934
Bay-885
CID 134128280
4-(8-amino-3-((7R,9aS)-2-isonicotinoyl-4-oxooctahydro-1H-pyrido[1,2-a]pyrazin-7-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77107252
[4-[4-(4-Fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
CID 164617145
[4-[[6,7-Dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
CID 71738546

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The IUPAC name of 3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide (CID 59711907) is 3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide.
What is the SMILES notation for 3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The canonical SMILES for 3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(OC)cc(N4Cc5cnc(Nc6ccc(C)nc6)nc5N(CC)C4=O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The InChIKey is MMTXXGRTMFAOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N9O3/c1-5-45-11-13-46(14-12-45)21-24-8-10-27(17-31(24)36(37,38)39)42-33(49)25-15-29(18-30(16-25)51-4)48-22-26-19-41-34(43-28-9-7-23(3)40-20-28)44-32(26)47(6-2)35(48)50/h7-10,15-20H,5-6,11-14,21-22H2,1-4H3,(H,42,49)(H,41,43,44).
What are the key properties of 3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide has a molecular weight of 703.77 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide is sourced from PubChem (CID 59711907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).