N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide

C37H47ClFN7O — CID 161438610

About N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide

N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide (PubChem CID 161438610) has the molecular formula C37H47ClFN7O and a molecular weight of 660.28 g/mol. Its IUPAC name is N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide
• PubChem CID: 161438610
• Molecular Formula: C37H47ClFN7O
• Molecular Weight: 660.28 g/mol
• Exact Mass: 659.35
• IUPAC Name: N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide
• SMILES: C/C(N)=N\CCC1CCCC(c2ccc(-n3cc4cc(-c5cc(CCCC(C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1CCC1CC1
• InChI: InChI=1S/C37H47ClFN7O/c1-23(40)5-3-6-26-19-31(35(39)32(38)20-26)33-21-28-22-46(37(47)44-36(28)43-33)30-13-11-27(12-14-30)34-8-4-7-29(15-17-42-24(2)41)45(34)18-16-25-9-10-25/h11-14,19-23,25,29,34H,3-10,15-18,40H2,1-2H3,(H2,41,42)(H,43,44,47)
• InChIKey: VYYYVUHEQIMFDN-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 118.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.28
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide?

The IUPAC name of N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide (CID 161438610) is N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide.

What is the SMILES notation for N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide?

The canonical SMILES for N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide is C/C(N)=N\CCC1CCCC(c2ccc(-n3cc4cc(-c5cc(CCCC(C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1CCC1CC1.

What is the InChIKey of N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide?

The InChIKey is VYYYVUHEQIMFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClFN7O/c1-23(40)5-3-6-26-19-31(35(39)32(38)20-26)33-21-28-22-46(37(47)44-36(28)43-33)30-13-11-27(12-14-30)34-8-4-7-29(15-17-42-24(2)41)45(34)18-16-25-9-10-25/h11-14,19-23,25,29,34H,3-10,15-18,40H2,1-2H3,(H2,41,42)(H,43,44,47).

What are the key properties of N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide?

N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide has a molecular weight of 660.28 g/mol, XLogP of 7.31, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide is sourced from PubChem (CID 161438610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).