1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine

C28H25FN6O2 — CID 90395834

About 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine

1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine (PubChem CID 90395834) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine
• PubChem CID: 90395834
• Molecular Formula: C28H25FN6O2
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.20
• IUPAC Name: 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN(C)C)nc(-c3ccnc4ccc(F)cc34)c12
• InChI: InChI=1S/C28H25FN6O2/c1-14-25(15(2)37-34-14)20-11-22-19(12-23(20)36-5)26-27(32-24(13-35(3)4)33-28(26)31-22)17-8-9-30-21-7-6-16(29)10-18(17)21/h6-12H,13H2,1-5H3,(H,31,32,33)
• InChIKey: YJIIUWGXCGADPG-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 92.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine (CID 90395834) is 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN(C)C)nc(-c3ccnc4ccc(F)cc34)c12.

What is the InChIKey of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine?

The InChIKey is YJIIUWGXCGADPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c1-14-25(15(2)37-34-14)20-11-22-19(12-23(20)36-5)26-27(32-24(13-35(3)4)33-28(26)31-22)17-8-9-30-21-7-6-16(29)10-18(17)21/h6-12H,13H2,1-5H3,(H,31,32,33).

What are the key properties of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine?

1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine has a molecular weight of 496.55 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 90395834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).