N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide

C37H48N8O3 — CID 171445099

IUPACN-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
SMILESCOc1cc(N2CCN(CCCCCCCCN)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
InChIInChI=1S/C37H48N8O3/c1-26-22-34(46)45(30-11-9-10-28(23-30)40-36(47)27-12-13-27)35-31(26)25-39-37(42-35)41-32-15-14-29(24-33(32)48-2)44-20-18-43(19-21-44)17-8-6-4-3-5-7-16-38/h9-11,14-15,22-25,27H,3-8,12-13,16-21,38H2,1-2H3,(H,40,47)(H,39,41,42)
InChIKeyJOCPBOHHUFNNPT-UHFFFAOYSA-N
MW652.84 g/mol
LogP5.61
Rot. Bonds15

About N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide

N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide (PubChem CID 171445099) has the molecular formula C37H48N8O3 and a molecular weight of 652.84 g/mol. Its IUPAC name is N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
PubChem CID171445099
Molecular FormulaC37H48N8O3
Molecular Weight652.84 g/mol
Exact Mass652.38
IUPAC NameN-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
SMILESCOc1cc(N2CCN(CCCCCCCCN)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
InChIInChI=1S/C37H48N8O3/c1-26-22-34(46)45(30-11-9-10-28(23-30)40-36(47)27-12-13-27)35-31(26)25-39-37(42-35)41-32-15-14-29(24-33(32)48-2)44-20-18-43(19-21-44)17-8-6-4-3-5-7-16-38/h9-11,14-15,22-25,27H,3-8,12-13,16-21,38H2,1-2H3,(H,40,47)(H,39,41,42)
InChIKeyJOCPBOHHUFNNPT-UHFFFAOYSA-N
XLogP5.61
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide (CID 171445099) is N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide is COc1cc(N2CCN(CCCCCCCCN)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1.
What is the InChIKey of N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is JOCPBOHHUFNNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8O3/c1-26-22-34(46)45(30-11-9-10-28(23-30)40-36(47)27-12-13-27)35-31(26)25-39-37(42-35)41-32-15-14-29(24-33(32)48-2)44-20-18-43(19-21-44)17-8-6-4-3-5-7-16-38/h9-11,14-15,22-25,27H,3-8,12-13,16-21,38H2,1-2H3,(H,40,47)(H,39,41,42).
What are the key properties of N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 652.84 g/mol, XLogP of 5.61, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 171445099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).