6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide

C27H29N7O2 — CID 71724768

IUPAC6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide
SMILESCNC(=O)c1cn(Cc2ccccc2)c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc12
InChIInChI=1S/C27H29N7O2/c1-28-25(35)23-18-34(17-19-6-4-3-5-7-19)26(36)22-16-29-27(31-24(22)23)30-20-8-10-21(11-9-20)33-14-12-32(2)13-15-33/h3-11,16,18H,12-15,17H2,1-2H3,(H,28,35)(H,29,30,31)
InChIKeyMUASXNRDGTUSIE-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.69
Rot. Bonds6

About 6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide

6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide (PubChem CID 71724768) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide
PubChem CID71724768
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide
SMILESCNC(=O)c1cn(Cc2ccccc2)c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc12
InChIInChI=1S/C27H29N7O2/c1-28-25(35)23-18-34(17-19-6-4-3-5-7-19)26(36)22-16-29-27(31-24(22)23)30-20-8-10-21(11-9-20)33-14-12-32(2)13-15-33/h3-11,16,18H,12-15,17H2,1-2H3,(H,28,35)(H,29,30,31)
InChIKeyMUASXNRDGTUSIE-UHFFFAOYSA-N
XLogP2.69
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.69
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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Related Compounds

3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-8-(2-phenylethyl)pyrimido[4,5-d]pyridazin-6-yl]propanenitrile
CID 71224573
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053
8-(cyclohexen-1-yl)-6-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
CID 71724523
6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one
CID 71223947
6-(2-chloro-6-fluorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyridazin-5-one
CID 71224160
6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one
CID 71224299
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid
CID 149390927
2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one
CID 46701232
6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
CID 71724472
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375026
6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one
CID 151440366
6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one
CID 71224563

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide?
The IUPAC name of 6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide (CID 71724768) is 6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide?
The canonical SMILES for 6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide is CNC(=O)c1cn(Cc2ccccc2)c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc12.
What is the InChIKey of 6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide?
The InChIKey is MUASXNRDGTUSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-28-25(35)23-18-34(17-19-6-4-3-5-7-19)26(36)22-16-29-27(31-24(22)23)30-20-8-10-21(11-9-20)33-14-12-32(2)13-15-33/h3-11,16,18H,12-15,17H2,1-2H3,(H,28,35)(H,29,30,31).
What are the key properties of 6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide?
6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 71724768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).