N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene

C34H45ClFN7OS — CID 145398093

About N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene

N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene (PubChem CID 145398093) has the molecular formula C34H45ClFN7OS and a molecular weight of 654.30 g/mol. Its IUPAC name is N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene.

Molecular Properties

• Compound Name: N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene
• PubChem CID: 145398093
• Molecular Formula: C34H45ClFN7OS
• Molecular Weight: 654.30 g/mol
• Exact Mass: 653.31
• IUPAC Name: N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene
• SMILES: C=C.CCCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCCN)cc(Cl)c4F)[nH]c3nc2=O)cc1SC
• InChI: InChI=1S/C32H41ClFN7OS.C2H4/c1-4-8-27(38-14-7-13-37-20(2)36)24-11-10-23(18-29(24)43-3)41-19-22-17-28(39-31(22)40-32(41)42)25-15-21(9-5-6-12-35)16-26(33)30(25)34;1-2/h10-11,15-19,27,38H,4-9,12-14,35H2,1-3H3,(H2,36,37)(H,39,40,42);1-2H2
• InChIKey: PROVSSPNJLRVGW-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 127.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.30
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene?

The IUPAC name of N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene (CID 145398093) is N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene.

What is the SMILES notation for N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene?

The canonical SMILES for N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene is C=C.CCCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCCN)cc(Cl)c4F)[nH]c3nc2=O)cc1SC.

What is the InChIKey of N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene?

The InChIKey is PROVSSPNJLRVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClFN7OS.C2H4/c1-4-8-27(38-14-7-13-37-20(2)36)24-11-10-23(18-29(24)43-3)41-19-22-17-28(39-31(22)40-32(41)42)25-15-21(9-5-6-12-35)16-26(33)30(25)34;1-2/h10-11,15-19,27,38H,4-9,12-14,35H2,1-3H3,(H2,36,37)(H,39,40,42);1-2H2.

What are the key properties of N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene?

N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene has a molecular weight of 654.30 g/mol, XLogP of 7.18, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene is sourced from PubChem (CID 145398093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).