N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

C31H42N6O6S — CID 171803915

About N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (PubChem CID 171803915) has the molecular formula C31H42N6O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-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-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
• PubChem CID: 171803915
• Molecular Formula: C31H42N6O6S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.29
• IUPAC Name: N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
• SMILES: COc1nc(SCCC(=O)NCCN(C)CCN)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
• InChI: InChI=1S/C31H42N6O6S/c1-19-17-20-9-11-31(2,3)21(20)18-23(19)43-25-8-7-22(42-25)27(39)34-26-28(40-5)35-30(36-29(26)41-6)44-16-10-24(38)33-13-15-37(4)14-12-32/h7-8,17-18H,9-16,32H2,1-6H3,(H,33,38)(H,34,39)
• InChIKey: KRNJZQXLJUEZHH-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 154.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-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-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (CID 171803915) is N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-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-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-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-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is COc1nc(SCCC(=O)NCCN(C)CCN)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1.

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

The InChIKey is KRNJZQXLJUEZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O6S/c1-19-17-20-9-11-31(2,3)21(20)18-23(19)43-25-8-7-22(42-25)27(39)34-26-28(40-5)35-30(36-29(26)41-6)44-16-10-24(38)33-13-15-37(4)14-12-32/h7-8,17-18H,9-16,32H2,1-6H3,(H,33,38)(H,34,39).

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

N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide has a molecular weight of 626.78 g/mol, XLogP of 4.15, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is sourced from PubChem (CID 171803915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).