N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

C30H42N6O5 — CID 170694663

About N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (PubChem CID 170694663) has the molecular formula C30H42N6O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
• PubChem CID: 170694663
• Molecular Formula: C30H42N6O5
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.32
• IUPAC Name: N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
• SMILES: COc1nc(NCCCN(C)CCCN)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
• InChI: InChI=1S/C30H42N6O5/c1-19-17-20-11-12-30(2,3)21(20)18-23(19)41-24-10-9-22(40-24)26(37)33-25-27(38-5)34-29(35-28(25)39-6)32-14-8-16-36(4)15-7-13-31/h9-10,17-18H,7-8,11-16,31H2,1-6H3,(H,33,37)(H,32,34,35)
• InChIKey: ACBCDUHFHOLHKO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 137.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
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 N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

The IUPAC name of N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (CID 170694663) is N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.

What is the SMILES notation for N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

The canonical SMILES for N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is COc1nc(NCCCN(C)CCCN)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1.

What is the InChIKey of N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

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

What are the key properties of N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 4.75, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is sourced from PubChem (CID 170694663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).