2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone

C24H25N5O2S — CID 22930044

About 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone

2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone (PubChem CID 22930044) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone
• PubChem CID: 22930044
• Molecular Formula: C24H25N5O2S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone
• SMILES: [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(-c2nccs2)c(OC)c(N(C)C)c1
• InChI: InChI=1S/C24H25N5O2S/c1-28(2)19-11-16(10-17(22(19)31-3)24-26-8-9-32-24)20(30)13-29-12-15-6-7-18(14-4-5-14)27-21(15)23(29)25/h6-11,14,25H,4-5,12-13H2,1-3H3/b25-23-
• InChIKey: PHDNPNZZPCHSKS-BZZOAKBMSA-N
• XLogP: 4.18
• TPSA: 82.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone?

The IUPAC name of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone (CID 22930044) is 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone.

What is the SMILES notation for 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone?

The canonical SMILES for 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(-c2nccs2)c(OC)c(N(C)C)c1.

What is the InChIKey of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone?

The InChIKey is PHDNPNZZPCHSKS-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-28(2)19-11-16(10-17(22(19)31-3)24-26-8-9-32-24)20(30)13-29-12-15-6-7-18(14-4-5-14)27-21(15)23(29)25/h6-11,14,25H,4-5,12-13H2,1-3H3/b25-23-.

What are the key properties of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone?

2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone has a molecular weight of 447.56 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]ethanone is sourced from PubChem (CID 22930044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).