4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine

C25H30N6O2S — CID 71260365

About 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine

4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine (PubChem CID 71260365) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine
• PubChem CID: 71260365
• Molecular Formula: C25H30N6O2S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.22
• IUPAC Name: 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine
• SMILES: COc1cc(Nc2nc3c(c(NC4CCCC4)n2)S(=O)C2(CCC2)C3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H30N6O2S/c1-16-14-31(15-26-16)20-9-8-18(12-21(20)33-2)28-24-29-19-13-25(10-5-11-25)34(32)22(19)23(30-24)27-17-6-3-4-7-17/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3,(H2,27,28,29,30)
• InChIKey: MVDIRQRVCUMCAI-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine?

The IUPAC name of 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine (CID 71260365) is 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine.

What is the SMILES notation for 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine?

The canonical SMILES for 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine is COc1cc(Nc2nc3c(c(NC4CCCC4)n2)S(=O)C2(CCC2)C3)ccc1-n1cnc(C)c1.

What is the InChIKey of 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine?

The InChIKey is MVDIRQRVCUMCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-16-14-31(15-26-16)20-9-8-18(12-21(20)33-2)28-24-29-19-13-25(10-5-11-25)34(32)22(19)23(30-24)27-17-6-3-4-7-17/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3,(H2,27,28,29,30).

What are the key properties of 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine?

4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine has a molecular weight of 478.62 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine is sourced from PubChem (CID 71260365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).