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

C29H39N5O4 — CID 20745798

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

N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)methyl]furan-2-carboxamide (PubChem CID 20745798) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)methyl]furan-2-carboxamide
• PubChem CID: 20745798
• Molecular Formula: C29H39N5O4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)methyl]furan-2-carboxamide
• SMILES: COc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)CCC3(C)C)o1
• InChI: InChI=1S/C29H39N5O4/c1-18-15-19-11-12-29(2,3)22(19)17-20(18)16-21-9-10-23(38-21)25(35)31-24-26(36-6)32-28(33-27(24)37-7)30-13-8-14-34(4)5/h9-10,15,17H,8,11-14,16H2,1-7H3,(H,31,35)(H,30,32,33)
• InChIKey: OVDGIAFGJAWOFL-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 101.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)methyl]furan-2-carboxamide?

The IUPAC name of N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)methyl]furan-2-carboxamide (CID 20745798) is N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)methyl]furan-2-carboxamide is COc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)CCC3(C)C)o1.

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

The InChIKey is OVDGIAFGJAWOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-18-15-19-11-12-29(2,3)22(19)17-20(18)16-21-9-10-23(38-21)25(35)31-24-26(36-6)32-28(33-27(24)37-7)30-13-8-14-34(4)5/h9-10,15,17H,8,11-14,16H2,1-7H3,(H,31,35)(H,30,32,33).

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

N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)methyl]furan-2-carboxamide has a molecular weight of 521.66 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 20745798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).