N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane

C34H43F4N7O2 — CID 145397990

About N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane

N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane (PubChem CID 145397990) has the molecular formula C34H43F4N7O2 and a molecular weight of 657.76 g/mol. Its IUPAC name is N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane.

Molecular Properties

• Compound Name: N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane
• PubChem CID: 145397990
• Molecular Formula: C34H43F4N7O2
• Molecular Weight: 657.76 g/mol
• Exact Mass: 657.34
• IUPAC Name: N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane
• SMILES: C1CC1.COCC(N)CCCc1cc(-c2cc3cn(-c4ccc(CNCCC/N=C(\C)N)cc4)c(=O)nc3[nH]2)c(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H37F4N7O2.C3H6/c1-19(36)39-12-4-11-38-16-20-7-9-24(10-8-20)42-17-22-15-27(40-29(22)41-30(42)43)25-13-21(5-3-6-23(37)18-44-2)14-26(28(25)32)31(33,34)35;1-2-3-1/h7-10,13-15,17,23,38H,3-6,11-12,16,18,37H2,1-2H3,(H2,36,39)(H,40,41,43);1-3H2
• InChIKey: INKRMHSOXGGSLP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 136.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.76
LogP ≤ 5	5.86
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'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane?

The IUPAC name of N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane (CID 145397990) is N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane.

What is the SMILES notation for N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane?

The canonical SMILES for N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane is C1CC1.COCC(N)CCCc1cc(-c2cc3cn(-c4ccc(CNCCC/N=C(\C)N)cc4)c(=O)nc3[nH]2)c(F)c(C(F)(F)F)c1.

What is the InChIKey of N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane?

The InChIKey is INKRMHSOXGGSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F4N7O2.C3H6/c1-19(36)39-12-4-11-38-16-20-7-9-24(10-8-20)42-17-22-15-27(40-29(22)41-30(42)43)25-13-21(5-3-6-23(37)18-44-2)14-26(28(25)32)31(33,34)35;1-2-3-1/h7-10,13-15,17,23,38H,3-6,11-12,16,18,37H2,1-2H3,(H2,36,39)(H,40,41,43);1-3H2.

What are the key properties of N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane?

N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane has a molecular weight of 657.76 g/mol, XLogP of 5.86, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane is sourced from PubChem (CID 145397990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).