1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide

C28H33N9O2S2 — CID 175566618

About 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide

1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 175566618) has the molecular formula C28H33N9O2S2 and a molecular weight of 591.77 g/mol. Its IUPAC name is 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 175566618
• Molecular Formula: C28H33N9O2S2
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.22
• IUPAC Name: 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide
• SMILES: CNC(=O)C1CCN(c2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)ncc3-c3cncs3)s2)C1
• InChI: InChI=1S/C28H33N9O2S2/c1-29-26(38)18-6-7-37(16-18)28-32-15-24(41-28)25-20(23-14-30-17-40-23)13-31-27(34-25)33-19-4-5-21(22(12-19)39-3)36-10-8-35(2)9-11-36/h4-5,12-15,17-18H,6-11,16H2,1-3H3,(H,29,38)(H,31,33,34)
• InChIKey: ZVRCISRBOPUHLN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide (CID 175566618) is 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide is CNC(=O)C1CCN(c2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)ncc3-c3cncs3)s2)C1.

What is the InChIKey of 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is ZVRCISRBOPUHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2S2/c1-29-26(38)18-6-7-37(16-18)28-32-15-24(41-28)25-20(23-14-30-17-40-23)13-31-27(34-25)33-19-4-5-21(22(12-19)39-3)36-10-8-35(2)9-11-36/h4-5,12-15,17-18H,6-11,16H2,1-3H3,(H,29,38)(H,31,33,34).

What are the key properties of 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide?

1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 591.77 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 175566618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).