N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C35H34F3N7O3 — CID 71203247

IUPACN-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C35H34F3N7O3/c1-22-6-9-27(40-32(47)24-4-3-5-25(19-24)35(36,37)38)20-30(22)45-13-12-29-28(33(45)48)21-39-34(42-29)41-26-10-7-23(8-11-26)18-31(46)44-16-14-43(2)15-17-44/h3-11,19-21H,12-18H2,1-2H3,(H,40,47)(H,39,41,42)
InChIKeyCFKJUVKDABBWPA-UHFFFAOYSA-N
MW657.70 g/mol
LogP5.32
Rot. Bonds7

About N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71203247) has the molecular formula C35H34F3N7O3 and a molecular weight of 657.70 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID71203247
Molecular FormulaC35H34F3N7O3
Molecular Weight657.70 g/mol
Exact Mass657.27
IUPAC NameN-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C35H34F3N7O3/c1-22-6-9-27(40-32(47)24-4-3-5-25(19-24)35(36,37)38)20-30(22)45-13-12-29-28(33(45)48)21-39-34(42-29)41-26-10-7-23(8-11-26)18-31(46)44-16-14-43(2)15-17-44/h3-11,19-21H,12-18H2,1-2H3,(H,40,47)(H,39,41,42)
InChIKeyCFKJUVKDABBWPA-UHFFFAOYSA-N
XLogP5.32
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 71203247) is N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)ncc2C1=O.
What is the InChIKey of N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CFKJUVKDABBWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O3/c1-22-6-9-27(40-32(47)24-4-3-5-25(19-24)35(36,37)38)20-30(22)45-13-12-29-28(33(45)48)21-39-34(42-29)41-26-10-7-23(8-11-26)18-31(46)44-16-14-43(2)15-17-44/h3-11,19-21H,12-18H2,1-2H3,(H,40,47)(H,39,41,42).
What are the key properties of N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 657.70 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71203247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).