4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C23H32FN7O2 — CID 155030860

About 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 155030860) has the molecular formula C23H32FN7O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 155030860
• Molecular Formula: C23H32FN7O2
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.26
• IUPAC Name: 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: CCNC(=O)N1CC=C(C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N(CN)C2NC)CC1
• InChI: InChI=1S/C23H32FN7O2/c1-3-27-23(32)30-9-6-15(7-10-30)17-12-28-22(31(14-25)21(17)26-2)29-13-18-16-8-11-33-20(16)5-4-19(18)24/h4-6,12,21,26H,3,7-11,13-14,25H2,1-2H3,(H,27,32)(H,28,29)
• InChIKey: AQPYSVAPJZXORG-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 107.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
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 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 155030860) is 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide is CCNC(=O)N1CC=C(C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N(CN)C2NC)CC1.

What is the InChIKey of 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is AQPYSVAPJZXORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7O2/c1-3-27-23(32)30-9-6-15(7-10-30)17-12-28-22(31(14-25)21(17)26-2)29-13-18-16-8-11-33-20(16)5-4-19(18)24/h4-6,12,21,26H,3,7-11,13-14,25H2,1-2H3,(H,27,32)(H,28,29).

What are the key properties of 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 155030860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).