2-[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-dimethylethanamine

C29H27FN6O2 — CID 90395839

About 2-[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-dimethylethanamine

2-[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-dimethylethanamine (PubChem CID 90395839) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[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-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[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-dimethylethanamine
• PubChem CID: 90395839
• Molecular Formula: C29H27FN6O2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-[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-dimethylethanamine
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CCN(C)C)nc(-c3ccnc4ccc(F)cc34)c12
• InChI: InChI=1S/C29H27FN6O2/c1-15-26(16(2)38-35-15)21-13-23-20(14-24(21)37-5)27-28(33-25(9-11-36(3)4)34-29(27)32-23)18-8-10-31-22-7-6-17(30)12-19(18)22/h6-8,10,12-14H,9,11H2,1-5H3,(H,32,33,34)
• InChIKey: MGBZMKYSYMWKNT-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 92.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[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-dimethylethanamine?

The IUPAC name of 2-[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-dimethylethanamine (CID 90395839) is 2-[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-dimethylethanamine.

What is the SMILES notation for 2-[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-dimethylethanamine?

The canonical SMILES for 2-[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-dimethylethanamine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CCN(C)C)nc(-c3ccnc4ccc(F)cc34)c12.

What is the InChIKey of 2-[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-dimethylethanamine?

The InChIKey is MGBZMKYSYMWKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-15-26(16(2)38-35-15)21-13-23-20(14-24(21)37-5)27-28(33-25(9-11-36(3)4)34-29(27)32-23)18-8-10-31-22-7-6-17(30)12-19(18)22/h6-8,10,12-14H,9,11H2,1-5H3,(H,32,33,34).

What are the key properties of 2-[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-dimethylethanamine?

2-[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-dimethylethanamine has a molecular weight of 510.57 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-dimethylethanamine is sourced from PubChem (CID 90395839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).