N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine

C31H37N7O2 — CID 140789705

About N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine

N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine (PubChem CID 140789705) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine
• PubChem CID: 140789705
• Molecular Formula: C31H37N7O2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.30
• IUPAC Name: N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NC(CNC3CCN(C)CC3)c3ccccc3)c12
• InChI: InChI=1S/C31H37N7O2/c1-18-28(19(2)40-37-18)24-15-25-23(16-27(24)39-5)29-30(35-25)33-20(3)34-31(29)36-26(21-9-7-6-8-10-21)17-32-22-11-13-38(4)14-12-22/h6-10,15-16,22,26,32H,11-14,17H2,1-5H3,(H2,33,34,35,36)
• InChIKey: YAJPLEVIZKZVLN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 104.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine (CID 140789705) is N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine.

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

The canonical SMILES for N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NC(CNC3CCN(C)CC3)c3ccccc3)c12.

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

The InChIKey is YAJPLEVIZKZVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-18-28(19(2)40-37-18)24-15-25-23(16-27(24)39-5)29-30(35-25)33-20(3)34-31(29)36-26(21-9-7-6-8-10-21)17-32-22-11-13-38(4)14-12-22/h6-10,15-16,22,26,32H,11-14,17H2,1-5H3,(H2,33,34,35,36).

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

N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine has a molecular weight of 539.68 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 140789705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).