N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide

C38H51N7O3Si — CID 171547473

About N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide (PubChem CID 171547473) has the molecular formula C38H51N7O3Si and a molecular weight of 681.96 g/mol. Its IUPAC name is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide
• PubChem CID: 171547473
• Molecular Formula: C38H51N7O3Si
• Molecular Weight: 681.96 g/mol
• Exact Mass: 681.38
• IUPAC Name: N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide
• SMILES: COc1cc(N(C)CCN(C)C)ccc1Nc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(NC(C)=O)c(=O)n(-c3ccccc3)c2n1
• InChI: InChI=1S/C38H51N7O3Si/c1-25(2)49(26(3)4,27(5)6)22-19-31-32-24-39-38(41-33-18-17-30(23-34(33)48-11)44(10)21-20-43(8)9)42-36(32)45(29-15-13-12-14-16-29)37(47)35(31)40-28(7)46/h12-18,23-27H,20-21H2,1-11H3,(H,40,46)(H,39,41,42)
• InChIKey: OLGNMCMJTPMDBK-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.96
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide?

The IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide (CID 171547473) is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide.

What is the SMILES notation for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide?

The canonical SMILES for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide is COc1cc(N(C)CCN(C)C)ccc1Nc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(NC(C)=O)c(=O)n(-c3ccccc3)c2n1.

What is the InChIKey of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide?

The InChIKey is OLGNMCMJTPMDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N7O3Si/c1-25(2)49(26(3)4,27(5)6)22-19-31-32-24-39-38(41-33-18-17-30(23-34(33)48-11)44(10)21-20-43(8)9)42-36(32)45(29-15-13-12-14-16-29)37(47)35(31)40-28(7)46/h12-18,23-27H,20-21H2,1-11H3,(H,40,46)(H,39,41,42).

What are the key properties of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide?

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide has a molecular weight of 681.96 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 171547473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).