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

C33H31F3N8O3 — CID 71203275

IUPACN-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C33H31F3N8O3/c1-20-3-6-24(39-29(45)27-17-22(9-11-37-27)33(34,35)36)18-28(20)44-12-10-26-25(31(44)47)19-38-32(41-26)40-23-7-4-21(5-8-23)30(46)43-15-13-42(2)14-16-43/h3-9,11,17-19H,10,12-16H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyOAZCSYYZEBSICT-UHFFFAOYSA-N
MW644.66 g/mol
LogP4.79
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]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 71203275) has the molecular formula C33H31F3N8O3 and a molecular weight of 644.66 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]-4-(trifluoromethyl)pyridine-2-carboxamide.

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]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID71203275
Molecular FormulaC33H31F3N8O3
Molecular Weight644.66 g/mol
Exact Mass644.25
IUPAC NameN-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C33H31F3N8O3/c1-20-3-6-24(39-29(45)27-17-22(9-11-37-27)33(34,35)36)18-28(20)44-12-10-26-25(31(44)47)19-38-32(41-26)40-23-7-4-21(5-8-23)30(46)43-15-13-42(2)14-16-43/h3-9,11,17-19H,10,12-16H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyOAZCSYYZEBSICT-UHFFFAOYSA-N
XLogP4.79
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.66
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-4-(trifluoromethyl)pyridine-2-carboxamide?
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]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 71203275) is N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
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]-4-(trifluoromethyl)pyridine-2-carboxamide?
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]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)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]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OAZCSYYZEBSICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O3/c1-20-3-6-24(39-29(45)27-17-22(9-11-37-27)33(34,35)36)18-28(20)44-12-10-26-25(31(44)47)19-38-32(41-26)40-23-7-4-21(5-8-23)30(46)43-15-13-42(2)14-16-43/h3-9,11,17-19H,10,12-16H2,1-2H3,(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]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 644.66 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 71203275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).