2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

C36H48N6OSi — CID 171546709

About 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171546709) has the molecular formula C36H48N6OSi and a molecular weight of 608.91 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171546709
• Molecular Formula: C36H48N6OSi
• Molecular Weight: 608.91 g/mol
• Exact Mass: 608.37
• IUPAC Name: 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(Nc2ncc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(=O)n(-c4ccccc4)c3n2)ccc1N(C)CCN(C)C
• InChI: InChI=1S/C36H48N6OSi/c1-25(2)44(26(3)4,27(5)6)21-18-29-23-34(43)42(31-14-12-11-13-15-31)35-32(29)24-37-36(39-35)38-30-16-17-33(28(7)22-30)41(10)20-19-40(8)9/h11-17,22-27H,19-20H2,1-10H3,(H,37,38,39)
• InChIKey: YCRJCLGXFJSXHE-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.91
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (CID 171546709) is 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(Nc2ncc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(=O)n(-c4ccccc4)c3n2)ccc1N(C)CCN(C)C.

What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is YCRJCLGXFJSXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6OSi/c1-25(2)44(26(3)4,27(5)6)21-18-29-23-34(43)42(31-14-12-11-13-15-31)35-32(29)24-37-36(39-35)38-30-16-17-33(28(7)22-30)41(10)20-19-40(8)9/h11-17,22-27H,19-20H2,1-10H3,(H,37,38,39).

What are the key properties of 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 608.91 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171546709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).