5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one

C24H25F2N9O2 — CID 138663092

About 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one

5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one (PubChem CID 138663092) has the molecular formula C24H25F2N9O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one
• PubChem CID: 138663092
• Molecular Formula: C24H25F2N9O2
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.21
• IUPAC Name: 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one
• SMILES: C/N=C/c1[nH]c(=O)c(-c2nc3c(F)cc(N4CCOCC4)c(F)c3[nH]2)c(NC(C)c2ncccn2)c1N
• InChI: InChI=1S/C24H25F2N9O2/c1-12(22-29-4-3-5-30-22)31-20-16(24(36)32-14(11-28-2)18(20)27)23-33-19-13(25)10-15(17(26)21(19)34-23)35-6-8-37-9-7-35/h3-5,10-12H,6-9,27H2,1-2H3,(H,33,34)(H2,31,32,36)/b28-11+
• InChIKey: YAMPBPRFVSTMPP-IPBVOBEMSA-N
• XLogP: 2.63
• TPSA: 150.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one?

The IUPAC name of 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one (CID 138663092) is 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one.

What is the SMILES notation for 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one?

The canonical SMILES for 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one is C/N=C/c1[nH]c(=O)c(-c2nc3c(F)cc(N4CCOCC4)c(F)c3[nH]2)c(NC(C)c2ncccn2)c1N.

What is the InChIKey of 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one?

The InChIKey is YAMPBPRFVSTMPP-IPBVOBEMSA-N. The full InChI is InChI=1S/C24H25F2N9O2/c1-12(22-29-4-3-5-30-22)31-20-16(24(36)32-14(11-28-2)18(20)27)23-33-19-13(25)10-15(17(26)21(19)34-23)35-6-8-37-9-7-35/h3-5,10-12H,6-9,27H2,1-2H3,(H,33,34)(H2,31,32,36)/b28-11+.

What are the key properties of 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one?

5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one has a molecular weight of 509.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-(4,7-difluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-6-(methyliminomethyl)-4-(1-pyrimidin-2-ylethylamino)-1H-pyridin-2-one is sourced from PubChem (CID 138663092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).