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

C33H45N7O2Si — CID 171546969

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

2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171546969) has the molecular formula C33H45N7O2Si and a molecular weight of 599.86 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171546969
• Molecular Formula: C33H45N7O2Si
• Molecular Weight: 599.86 g/mol
• Exact Mass: 599.34
• IUPAC Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(C)[Si](C#Cc1cc(=O)n(C2CCNC2=O)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12)(C(C)C)C(C)C
• InChI: InChI=1S/C33H45N7O2Si/c1-22(2)43(23(3)4,24(5)6)19-13-25-20-30(41)40(29-12-14-34-32(29)42)31-28(25)21-35-33(37-31)36-26-8-10-27(11-9-26)39-17-15-38(7)16-18-39/h8-11,20-24,29H,12,14-18H2,1-7H3,(H,34,42)(H,35,36,37)
• InChIKey: FUWZSORKWOZZQI-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.86
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (CID 171546969) is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is CC(C)[Si](C#Cc1cc(=O)n(C2CCNC2=O)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12)(C(C)C)C(C)C.

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

The InChIKey is FUWZSORKWOZZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O2Si/c1-22(2)43(23(3)4,24(5)6)19-13-25-20-30(41)40(29-12-14-34-32(29)42)31-28(25)21-35-33(37-31)36-26-8-10-27(11-9-26)39-17-15-38(7)16-18-39/h8-11,20-24,29H,12,14-18H2,1-7H3,(H,34,42)(H,35,36,37).

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

2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 599.86 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171546969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).