N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine

C25H29N7O2 — CID 118340612

About N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine

N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 118340612) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

• Compound Name: N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
• PubChem CID: 118340612
• Molecular Formula: C25H29N7O2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.24
• IUPAC Name: N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)(C)C)c12
• InChI: InChI=1S/C25H29N7O2/c1-12-9-20(32(30-12)25(5,6)7)29-24-22-16-11-19(33-8)17(21-13(2)31-34-14(21)3)10-18(16)28-23(22)26-15(4)27-24/h9-11H,1-8H3,(H2,26,27,28,29)
• InChIKey: FVJNAHXPZSZFPS-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 106.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (CID 118340612) is N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.

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

The canonical SMILES for N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)(C)C)c12.

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

The InChIKey is FVJNAHXPZSZFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-12-9-20(32(30-12)25(5,6)7)29-24-22-16-11-19(33-8)17(21-13(2)31-34-14(21)3)10-18(16)28-23(22)26-15(4)27-24/h9-11H,1-8H3,(H2,26,27,28,29).

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

N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 459.55 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 118340612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).