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

C33H39N5O3Si — CID 171546711

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

N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide (PubChem CID 171546711) has the molecular formula C33H39N5O3Si and a molecular weight of 581.79 g/mol. Its IUPAC name is N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide
• PubChem CID: 171546711
• Molecular Formula: C33H39N5O3Si
• Molecular Weight: 581.79 g/mol
• Exact Mass: 581.28
• IUPAC Name: N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide
• SMILES: COc1ccccc1Nc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(=O)n(-c3cccc(NC(C)=O)c3)c2n1
• InChI: InChI=1S/C33H39N5O3Si/c1-21(2)42(22(3)4,23(5)6)17-16-25-18-31(40)38(27-13-11-12-26(19-27)35-24(7)39)32-28(25)20-34-33(37-32)36-29-14-9-10-15-30(29)41-8/h9-15,18-23H,1-8H3,(H,35,39)(H,34,36,37)
• InChIKey: OLAHCOZHHQTKSE-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.79
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide?

The IUPAC name of N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide (CID 171546711) is N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide is COc1ccccc1Nc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(=O)n(-c3cccc(NC(C)=O)c3)c2n1.

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

The InChIKey is OLAHCOZHHQTKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3Si/c1-21(2)42(22(3)4,23(5)6)17-16-25-18-31(40)38(27-13-11-12-26(19-27)35-24(7)39)32-28(25)20-34-33(37-32)36-29-14-9-10-15-30(29)41-8/h9-15,18-23H,1-8H3,(H,35,39)(H,34,36,37).

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

N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide has a molecular weight of 581.79 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide is sourced from PubChem (CID 171546711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).