N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide

C31H47N5O5S — CID 142986331

About N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide

N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide (PubChem CID 142986331) has the molecular formula C31H47N5O5S and a molecular weight of 601.81 g/mol. Its IUPAC name is N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide
• PubChem CID: 142986331
• Molecular Formula: C31H47N5O5S
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.33
• IUPAC Name: N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide
• SMILES: CCCN(CCC)CCCNc1nc(OC)c(NC(=O)c2ccc(Oc3cc(S(C)(C)CC)ccc3C)o2)c(OC)n1
• InChI: InChI=1S/C31H47N5O5S/c1-9-18-36(19-10-2)20-12-17-32-31-34-29(38-5)27(30(35-31)39-6)33-28(37)24-15-16-26(40-24)41-25-21-23(14-13-22(25)4)42(7,8)11-3/h13-16,21H,9-12,17-20H2,1-8H3,(H,33,37)(H,32,34,35)
• InChIKey: BNIGLMQECOODHB-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 110.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide?

The IUPAC name of N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide (CID 142986331) is N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide.

What is the SMILES notation for N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide?

The canonical SMILES for N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide is CCCN(CCC)CCCNc1nc(OC)c(NC(=O)c2ccc(Oc3cc(S(C)(C)CC)ccc3C)o2)c(OC)n1.

What is the InChIKey of N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide?

The InChIKey is BNIGLMQECOODHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O5S/c1-9-18-36(19-10-2)20-12-17-32-31-34-29(38-5)27(30(35-31)39-6)33-28(37)24-15-16-26(40-24)41-25-21-23(14-13-22(25)4)42(7,8)11-3/h13-16,21H,9-12,17-20H2,1-8H3,(H,33,37)(H,32,34,35).

What are the key properties of N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide?

N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide has a molecular weight of 601.81 g/mol, XLogP of 6.81, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dipropylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[5-[ethyl(dimethyl)-λ4-sulfanyl]-2-methylphenoxy]furan-2-carboxamide is sourced from PubChem (CID 142986331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).