N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide

C37H42N8O5 — CID 155146918

About N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide

N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 155146918) has the molecular formula C37H42N8O5 and a molecular weight of 678.79 g/mol. Its IUPAC name is N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 155146918
• Molecular Formula: C37H42N8O5
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.33
• IUPAC Name: N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3[nH]c(CCCO)nc3-c3ccc4ccoc4c3)n2)c(OC)cc1N1CCCCC1N1CCOCC1
• InChI: InChI=1S/C37H42N8O5/c1-3-33(47)39-27-22-28(31(48-2)23-29(27)45-14-5-4-8-34(45)44-15-19-49-20-16-44)41-37-38-13-11-26(40-37)36-35(42-32(43-36)7-6-17-46)25-10-9-24-12-18-50-30(24)21-25/h3,9-13,18,21-23,34,46H,1,4-8,14-17,19-20H2,2H3,(H,39,47)(H,42,43)(H,38,40,41)
• InChIKey: MYWGMFOLSAUPDX-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 153.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (CID 155146918) is N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3[nH]c(CCCO)nc3-c3ccc4ccoc4c3)n2)c(OC)cc1N1CCCCC1N1CCOCC1.

What is the InChIKey of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The InChIKey is MYWGMFOLSAUPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N8O5/c1-3-33(47)39-27-22-28(31(48-2)23-29(27)45-14-5-4-8-34(45)44-15-19-49-20-16-44)41-37-38-13-11-26(40-37)36-35(42-32(43-36)7-6-17-46)25-10-9-24-12-18-50-30(24)21-25/h3,9-13,18,21-23,34,46H,1,4-8,14-17,19-20H2,2H3,(H,39,47)(H,42,43)(H,38,40,41).

What are the key properties of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 678.79 g/mol, XLogP of 5.73, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 155146918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).