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

C34H32F3N7O3 — CID 67329059

IUPACN-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)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(C(=O)N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C34H32F3N7O3/c1-21-6-9-26(39-30(45)23-4-3-5-24(18-23)34(35,36)37)19-29(21)44-13-12-28-27(32(44)47)20-38-33(41-28)40-25-10-7-22(8-11-25)31(46)43-16-14-42(2)15-17-43/h3-11,18-20H,12-17H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyVVYZASSDHSWENI-UHFFFAOYSA-N
MW643.67 g/mol
LogP5.39
Rot. Bonds6

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

N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 67329059) has the molecular formula C34H32F3N7O3 and a molecular weight of 643.67 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID67329059
Molecular FormulaC34H32F3N7O3
Molecular Weight643.67 g/mol
Exact Mass643.25
IUPAC NameN-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)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(C(=O)N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C34H32F3N7O3/c1-21-6-9-26(39-30(45)23-4-3-5-24(18-23)34(35,36)37)19-29(21)44-13-12-28-27(32(44)47)20-38-33(41-28)40-25-10-7-22(8-11-25)31(46)43-16-14-42(2)15-17-43/h3-11,18-20H,12-17H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyVVYZASSDHSWENI-UHFFFAOYSA-N
XLogP5.39
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 55.39
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-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 67329059) is N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)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(C(=O)N4CCN(C)CC4)cc3)ncc2C1=O.
What is the InChIKey of N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VVYZASSDHSWENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O3/c1-21-6-9-26(39-30(45)23-4-3-5-24(18-23)34(35,36)37)19-29(21)44-13-12-28-27(32(44)47)20-38-33(41-28)40-25-10-7-22(8-11-25)31(46)43-16-14-42(2)15-17-43/h3-11,18-20H,12-17H2,1-2H3,(H,39,45)(H,38,40,41).
What are the key properties of N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 643.67 g/mol, XLogP of 5.39, 6 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-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67329059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).