N'-[3-[1-[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide

C34H42ClF2N7O2 — CID 145398119

About N'-[3-[1-[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide

N'-[3-[1-[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide (PubChem CID 145398119) has the molecular formula C34H42ClF2N7O2 and a molecular weight of 654.21 g/mol. Its IUPAC name is N'-[3-[1-[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[3-[1-[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide
• PubChem CID: 145398119
• Molecular Formula: C34H42ClF2N7O2
• Molecular Weight: 654.21 g/mol
• Exact Mass: 653.31
• IUPAC Name: N'-[3-[1-[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide
• SMILES: C=CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4cc(F)c(C(CCC)NCCC/N=C(\C)N)c(OC)c4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C34H42ClF2N7O2/c1-5-9-28(41-13-8-12-40-20(3)38)31-27(36)17-24(18-30(31)46-4)44-19-22-16-29(42-33(22)43-34(44)45)25-14-21(15-26(35)32(25)37)10-7-11-23(39)6-2/h6,14-19,23,28,41H,2,5,7-13,39H2,1,3-4H3,(H2,38,40)(H,42,43,45)
• InChIKey: DPMATIONRCEQEY-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 136.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.21
LogP ≤ 5	6.36
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-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide?

The IUPAC name of N'-[3-[1-[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide (CID 145398119) is N'-[3-[1-[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide.

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

The canonical SMILES for N'-[3-[1-[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide is C=CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4cc(F)c(C(CCC)NCCC/N=C(\C)N)c(OC)c4)c(=O)nc3[nH]2)c1.

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

The InChIKey is DPMATIONRCEQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClF2N7O2/c1-5-9-28(41-13-8-12-40-20(3)38)31-27(36)17-24(18-30(31)46-4)44-19-22-16-29(42-33(22)43-34(44)45)25-14-21(15-26(35)32(25)37)10-7-11-23(39)6-2/h6,14-19,23,28,41H,2,5,7-13,39H2,1,3-4H3,(H2,38,40)(H,42,43,45).

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

N'-[3-[1-[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide has a molecular weight of 654.21 g/mol, XLogP of 6.36, 16 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-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluoro-6-methoxyphenyl]butylamino]propyl]ethanimidamide is sourced from PubChem (CID 145398119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).