4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde

C25H25N7O3 — CID 145384626

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde (PubChem CID 145384626) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde
• PubChem CID: 145384626
• Molecular Formula: C25H25N7O3
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.20
• IUPAC Name: 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde
• SMILES: CCn1nc(C2CC2)cc1Nc1nc(C=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
• InChI: InChI=1S/C25H25N7O3/c1-5-32-21(10-17(30-32)14-6-7-14)29-25-23-15-9-19(34-4)16(22-12(2)31-35-13(22)3)8-18(15)26-24(23)27-20(11-33)28-25/h8-11,14H,5-7H2,1-4H3,(H2,26,27,28,29)
• InChIKey: BSVOSRUVWXOTNV-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 123.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde?

The IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde (CID 145384626) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde.

What is the SMILES notation for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde?

The canonical SMILES for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde is CCn1nc(C2CC2)cc1Nc1nc(C=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12.

What is the InChIKey of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde?

The InChIKey is BSVOSRUVWXOTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-5-32-21(10-17(30-32)14-6-7-14)29-25-23-15-9-19(34-4)16(22-12(2)31-35-13(22)3)8-18(15)26-24(23)27-20(11-33)28-25/h8-11,14H,5-7H2,1-4H3,(H2,26,27,28,29).

What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde?

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde has a molecular weight of 471.52 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde is sourced from PubChem (CID 145384626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).