1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone

C25H32N4O2 — CID 67137083

About 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone

1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone (PubChem CID 67137083) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone
• PubChem CID: 67137083
• Molecular Formula: C25H32N4O2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.25
• IUPAC Name: 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone
• SMILES: [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(NCC)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C25H32N4O2/c1-6-27-20-12-17(11-18(23(20)31-5)25(2,3)4)21(30)14-29-13-16-9-10-19(15-7-8-15)28-22(16)24(29)26/h9-12,15,26-27H,6-8,13-14H2,1-5H3/b26-24-
• InChIKey: SWAMKXMGCKIUGD-LCUIJRPUSA-N
• XLogP: 4.72
• TPSA: 78.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone?

The IUPAC name of 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone (CID 67137083) is 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone.

What is the SMILES notation for 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone?

The canonical SMILES for 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(NCC)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone?

The InChIKey is SWAMKXMGCKIUGD-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-6-27-20-12-17(11-18(23(20)31-5)25(2,3)4)21(30)14-29-13-16-9-10-19(15-7-8-15)28-22(16)24(29)26/h9-12,15,26-27H,6-8,13-14H2,1-5H3/b26-24-.

What are the key properties of 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone?

1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone has a molecular weight of 420.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone is sourced from PubChem (CID 67137083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).