6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

C34H45N7O2Si — CID 171547006

About 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171547006) has the molecular formula C34H45N7O2Si and a molecular weight of 611.87 g/mol. Its IUPAC name is 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171547006
• Molecular Formula: C34H45N7O2Si
• Molecular Weight: 611.87 g/mol
• Exact Mass: 611.34
• IUPAC Name: 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2cnco2)c1=O
• InChI: InChI=1S/C34H45N7O2Si/c1-23(2)44(24(3)4,25(5)6)18-13-30-26(7)33(42)41(21-29-19-35-22-43-29)32-31(30)20-36-34(38-32)37-27-9-11-28(12-10-27)40-16-14-39(8)15-17-40/h9-12,19-20,22-25H,14-17,21H2,1-8H3,(H,36,37,38)
• InChIKey: SRFFLFGGWHDKHS-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.87
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (CID 171547006) is 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is Cc1c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2cnco2)c1=O.

What is the InChIKey of 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SRFFLFGGWHDKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O2Si/c1-23(2)44(24(3)4,25(5)6)18-13-30-26(7)33(42)41(21-29-19-35-22-43-29)32-31(30)20-36-34(38-32)37-27-9-11-28(12-10-27)40-16-14-39(8)15-17-40/h9-12,19-20,22-25H,14-17,21H2,1-8H3,(H,36,37,38).

What are the key properties of 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 611.87 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171547006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).