N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine

C31H38N8O2 — CID 130266147

About N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine

N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 130266147) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

• Compound Name: N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
• PubChem CID: 130266147
• Molecular Formula: C31H38N8O2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.31
• IUPAC Name: N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
• SMILES: CCc1nc(Nc2cc(C3CC3)nn2C2CCN(CC)CC2)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12
• InChI: InChI=1S/C31H38N8O2/c1-6-26-33-30-29(21-15-25(40-5)22(14-24(21)32-30)28-17(3)37-41-18(28)4)31(34-26)35-27-16-23(19-8-9-19)36-39(27)20-10-12-38(7-2)13-11-20/h14-16,19-20H,6-13H2,1-5H3,(H2,32,33,34,35)
• InChIKey: JULNQPYLCXDXAA-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 109.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine (CID 130266147) is N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine.

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

The canonical SMILES for N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine is CCc1nc(Nc2cc(C3CC3)nn2C2CCN(CC)CC2)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.

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

The InChIKey is JULNQPYLCXDXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-6-26-33-30-29(21-15-25(40-5)22(14-24(21)32-30)28-17(3)37-41-18(28)4)31(34-26)35-27-16-23(19-8-9-19)36-39(27)20-10-12-38(7-2)13-11-20/h14-16,19-20H,6-13H2,1-5H3,(H2,32,33,34,35).

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

N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 554.70 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 130266147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).