3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile

C27H31N9 — CID 123730484

IUPAC3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile
SMILESCCCCCc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C#N)C3)c2n1
InChIInChI=1S/C27H31N9/c1-5-6-7-8-19-12-20(24-34-30-17-35(24)4)9-10-22(19)32-26-29-13-21-11-18(2)31-25(23(21)33-26)36-15-27(3,14-28)16-36/h9-13,17H,5-8,15-16H2,1-4H3,(H,29,32,33)
InChIKeyFUEJKDBFORMDAD-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.95
Rot. Bonds8

About 3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile

3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile (PubChem CID 123730484) has the molecular formula C27H31N9 and a molecular weight of 481.61 g/mol. Its IUPAC name is 3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile
PubChem CID123730484
Molecular FormulaC27H31N9
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile
SMILESCCCCCc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C#N)C3)c2n1
InChIInChI=1S/C27H31N9/c1-5-6-7-8-19-12-20(24-34-30-17-35(24)4)9-10-22(19)32-26-29-13-21-11-18(2)31-25(23(21)33-26)36-15-27(3,14-28)16-36/h9-13,17H,5-8,15-16H2,1-4H3,(H,29,32,33)
InChIKeyFUEJKDBFORMDAD-UHFFFAOYSA-N
XLogP4.95
TPSA108.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile?
The IUPAC name of 3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile (CID 123730484) is 3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile?
The canonical SMILES for 3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile is CCCCCc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C#N)C3)c2n1.
What is the InChIKey of 3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile?
The InChIKey is FUEJKDBFORMDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9/c1-5-6-7-8-19-12-20(24-34-30-17-35(24)4)9-10-22(19)32-26-29-13-21-11-18(2)31-25(23(21)33-26)36-15-27(3,14-28)16-36/h9-13,17H,5-8,15-16H2,1-4H3,(H,29,32,33).
What are the key properties of 3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile?
3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile has a molecular weight of 481.61 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 123730484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).