6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C26H34N8O — CID 169232555

IUPAC6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc(N5CCC6CNCC6C5)c(=O)n(C)c4n3)cc2)CC1
InChIInChI=1S/C26H34N8O/c1-31-9-11-33(12-10-31)22-5-3-21(4-6-22)29-26-28-16-19-13-23(25(35)32(2)24(19)30-26)34-8-7-18-14-27-15-20(18)17-34/h3-6,13,16,18,20,27H,7-12,14-15,17H2,1-2H3,(H,28,29,30)
InChIKeyYRMWSQUHMFCPRA-UHFFFAOYSA-N
MW474.61 g/mol
LogP1.87
Rot. Bonds4

About 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169232555) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID169232555
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc(N5CCC6CNCC6C5)c(=O)n(C)c4n3)cc2)CC1
InChIInChI=1S/C26H34N8O/c1-31-9-11-33(12-10-31)22-5-3-21(4-6-22)29-26-28-16-19-13-23(25(35)32(2)24(19)30-26)34-8-7-18-14-27-15-20(18)17-34/h3-6,13,16,18,20,27H,7-12,14-15,17H2,1-2H3,(H,28,29,30)
InChIKeyYRMWSQUHMFCPRA-UHFFFAOYSA-N
XLogP1.87
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232477
8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232761
6-(5-methoxy-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 169232733
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-methyl-4-piperidin-4-yl-4H-1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 123648115
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
6-(4,7-diazaspiro[2.5]octan-4-yl)-8-methyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 169232781
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one
CID 171729566
6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 53253064
8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one
CID 70934065
7-(6-amino-2-pyridinyl)-6-cyclopropyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 155161286

Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 169232555) is 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(N5CCC6CNCC6C5)c(=O)n(C)c4n3)cc2)CC1.
What is the InChIKey of 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YRMWSQUHMFCPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c1-31-9-11-33(12-10-31)22-5-3-21(4-6-22)29-26-28-16-19-13-23(25(35)32(2)24(19)30-26)34-8-7-18-14-27-15-20(18)17-34/h3-6,13,16,18,20,27H,7-12,14-15,17H2,1-2H3,(H,28,29,30).
What are the key properties of 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 474.61 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169232555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).