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

C27H31N7O3 — CID 122508091

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

N-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 122508091) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

• Compound Name: N-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine
• PubChem CID: 122508091
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: N-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine
• SMILES: COCc1nc(Nc2cc(C3CC3)nn2C(C)C)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12
• InChI: InChI=1S/C27H31N7O3/c1-13(2)34-23(11-19(32-34)16-7-8-16)31-27-25-17-10-21(36-6)18(24-14(3)33-37-15(24)4)9-20(17)28-26(25)29-22(30-27)12-35-5/h9-11,13,16H,7-8,12H2,1-6H3,(H2,28,29,30,31)
• InChIKey: HKUHQHFHFQGPCD-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 115.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine (CID 122508091) is N-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine.

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

The canonical SMILES for N-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine is COCc1nc(Nc2cc(C3CC3)nn2C(C)C)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.

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

The InChIKey is HKUHQHFHFQGPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-13(2)34-23(11-19(32-34)16-7-8-16)31-27-25-17-10-21(36-6)18(24-14(3)33-37-15(24)4)9-20(17)28-26(25)29-22(30-27)12-35-5/h9-11,13,16H,7-8,12H2,1-6H3,(H2,28,29,30,31).

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

N-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 501.59 g/mol, XLogP of 5.94, 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-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 122508091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).