N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide

C31H40N6O6 — CID 10232222

About N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide

N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide (PubChem CID 10232222) has the molecular formula C31H40N6O6 and a molecular weight of 592.70 g/mol. Its IUPAC name is N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide
• PubChem CID: 10232222
• Molecular Formula: C31H40N6O6
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.30
• IUPAC Name: N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide
• SMILES: COc1cc2c(cc1Oc1ccc(C(=O)Nc3c(OC)nc(NCCCN4CCN(C)CC4)nc3OC)o1)C(C)(C)C=C2
• InChI: InChI=1S/C31H40N6O6/c1-31(2)11-10-20-18-23(39-4)24(19-21(20)31)43-25-9-8-22(42-25)27(38)33-26-28(40-5)34-30(35-29(26)41-6)32-12-7-13-37-16-14-36(3)15-17-37/h8-11,18-19H,7,12-17H2,1-6H3,(H,33,38)(H,32,34,35)
• InChIKey: WCRDQVFGMUODPS-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 123.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide?

The IUPAC name of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide (CID 10232222) is N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide.

What is the SMILES notation for N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide?

The canonical SMILES for N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide is COc1cc2c(cc1Oc1ccc(C(=O)Nc3c(OC)nc(NCCCN4CCN(C)CC4)nc3OC)o1)C(C)(C)C=C2.

What is the InChIKey of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide?

The InChIKey is WCRDQVFGMUODPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O6/c1-31(2)11-10-20-18-23(39-4)24(19-21(20)31)43-25-9-8-22(42-25)27(38)33-26-28(40-5)34-30(35-29(26)41-6)32-12-7-13-37-16-14-36(3)15-17-37/h8-11,18-19H,7,12-17H2,1-6H3,(H,33,38)(H,32,34,35).

What are the key properties of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide?

N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide has a molecular weight of 592.70 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-(6-methoxy-3,3-dimethylinden-5-yl)oxyfuran-2-carboxamide is sourced from PubChem (CID 10232222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).