N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

C28H37N5O6 — CID 10187142

About N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (PubChem CID 10187142) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
• PubChem CID: 10187142
• Molecular Formula: C28H37N5O6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
• SMILES: COc1cc2c(cc1Oc1ccc(C(=O)Nc3c(OC)nc(NCCCN(C)C)nc3OC)o1)C(C)(C)CC2
• InChI: InChI=1S/C28H37N5O6/c1-28(2)12-11-17-15-20(35-5)21(16-18(17)28)39-22-10-9-19(38-22)24(34)30-23-25(36-6)31-27(32-26(23)37-7)29-13-8-14-33(3)4/h9-10,15-16H,8,11-14H2,1-7H3,(H,30,34)(H,29,31,32)
• InChIKey: GMFBSYBMBSDVFT-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 120.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.73
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 N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

The IUPAC name of N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (CID 10187142) is N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

The canonical SMILES for N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is COc1cc2c(cc1Oc1ccc(C(=O)Nc3c(OC)nc(NCCCN(C)C)nc3OC)o1)C(C)(C)CC2.

What is the InChIKey of N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

The InChIKey is GMFBSYBMBSDVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-28(2)12-11-17-15-20(35-5)21(16-18(17)28)39-22-10-9-19(38-22)24(34)30-23-25(36-6)31-27(32-26(23)37-7)29-13-8-14-33(3)4/h9-10,15-16H,8,11-14H2,1-7H3,(H,30,34)(H,29,31,32).

What are the key properties of N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(6-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is sourced from PubChem (CID 10187142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).