5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide

C30H42N6O5 — CID 10144487

About 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide

5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 10144487) has the molecular formula C30H42N6O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide
• PubChem CID: 10144487
• Molecular Formula: C30H42N6O5
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.32
• IUPAC Name: 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide
• SMILES: COc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc(C(C)(C)C)ccc2C)o1
• InChI: InChI=1S/C30H42N6O5/c1-20-9-10-21(30(2,3)4)19-23(20)41-24-12-11-22(40-24)26(37)32-25-27(38-6)33-29(34-28(25)39-7)31-13-8-14-36-17-15-35(5)16-18-36/h9-12,19H,8,13-18H2,1-7H3,(H,32,37)(H,31,33,34)
• InChIKey: WHDNEACTVSSWJJ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 114.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

The IUPAC name of 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide (CID 10144487) is 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide.

What is the SMILES notation for 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

The canonical SMILES for 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide is COc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc(C(C)(C)C)ccc2C)o1.

What is the InChIKey of 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

The InChIKey is WHDNEACTVSSWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O5/c1-20-9-10-21(30(2,3)4)19-23(20)41-24-12-11-22(40-24)26(37)32-25-27(38-6)33-29(34-28(25)39-7)31-13-8-14-36-17-15-35(5)16-18-36/h9-12,19H,8,13-18H2,1-7H3,(H,32,37)(H,31,33,34).

What are the key properties of 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-tert-butyl-2-methylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 10144487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).