8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C35H39ClN8O2 — CID 177381200

IUPAC8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIInChI=1S/C35H39ClN8O2/c1-23-7-6-8-30(39-23)24-9-11-27(29(36)20-24)28-19-25-22-38-35(41-33(25)44(34(28)45)14-5-4-13-37)40-31-12-10-26(21-32(31)46-3)43-17-15-42(2)16-18-43/h6-12,19-22H,4-5,13-18,37H2,1-3H3,(H,38,40,41)
InChIKeyLXCURVGCNPAVES-UHFFFAOYSA-N
MW639.20 g/mol
LogP5.73
Rot. Bonds10

About 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 177381200) has the molecular formula C35H39ClN8O2 and a molecular weight of 639.20 g/mol. Its IUPAC name is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID177381200
Molecular FormulaC35H39ClN8O2
Molecular Weight639.20 g/mol
Exact Mass638.29
IUPAC Name8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIInChI=1S/C35H39ClN8O2/c1-23-7-6-8-30(39-23)24-9-11-27(29(36)20-24)28-19-25-22-38-35(41-33(25)44(34(28)45)14-5-4-13-37)40-31-12-10-26(21-32(31)46-3)43-17-15-42(2)16-18-43/h6-12,19-22H,4-5,13-18,37H2,1-3H3,(H,38,40,41)
InChIKeyLXCURVGCNPAVES-UHFFFAOYSA-N
XLogP5.73
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.20
LogP ≤ 55.73
H-Bond Donors ≤ 52
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 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 177381200) is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1.
What is the InChIKey of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LXCURVGCNPAVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN8O2/c1-23-7-6-8-30(39-23)24-9-11-27(29(36)20-24)28-19-25-22-38-35(41-33(25)44(34(28)45)14-5-4-13-37)40-31-12-10-26(21-32(31)46-3)43-17-15-42(2)16-18-43/h6-12,19-22H,4-5,13-18,37H2,1-3H3,(H,38,40,41).
What are the key properties of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 639.20 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 177381200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).