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

C32H31F3N8O2 — CID 71203272

IUPACN-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)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(N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C32H31F3N8O2/c1-20-3-4-23(38-29(44)27-17-21(9-11-36-27)32(33,34)35)18-28(20)43-12-10-26-25(30(43)45)19-37-31(40-26)39-22-5-7-24(8-6-22)42-15-13-41(2)14-16-42/h3-9,11,17-19H,10,12-16H2,1-2H3,(H,38,44)(H,37,39,40)
InChIKeyJCYJCYDKQAEPJA-UHFFFAOYSA-N
MW616.65 g/mol
LogP5.15
Rot. Bonds6

About N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 71203272) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID71203272
Molecular FormulaC32H31F3N8O2
Molecular Weight616.65 g/mol
Exact Mass616.25
IUPAC NameN-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)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(N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C32H31F3N8O2/c1-20-3-4-23(38-29(44)27-17-21(9-11-36-27)32(33,34)35)18-28(20)43-12-10-26-25(30(43)45)19-37-31(40-26)39-22-5-7-24(8-6-22)42-15-13-41(2)14-16-42/h3-9,11,17-19H,10,12-16H2,1-2H3,(H,38,44)(H,37,39,40)
InChIKeyJCYJCYDKQAEPJA-UHFFFAOYSA-N
XLogP5.15
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 71203272) is N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)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-methylpiperazin-1-yl)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(N4CCN(C)CC4)cc3)ncc2C1=O.
What is the InChIKey of N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is JCYJCYDKQAEPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-20-3-4-23(38-29(44)27-17-21(9-11-36-27)32(33,34)35)18-28(20)43-12-10-26-25(30(43)45)19-37-31(40-26)39-22-5-7-24(8-6-22)42-15-13-41(2)14-16-42/h3-9,11,17-19H,10,12-16H2,1-2H3,(H,38,44)(H,37,39,40).
What are the key properties of N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 616.65 g/mol, XLogP of 5.15, 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-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 71203272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).