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-methylsulfanylethyl)piperidin-2-yl]ethyl]ethanimidamide

C35H45ClFN7OS — CID 159865730

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-methylsulfanylethyl)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-methylsulfanylethyl)piperidin-2-yl]ethyl]ethanimidamide (PubChem CID 159865730) has the molecular formula C35H45ClFN7OS and a molecular weight of 666.31 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-methylsulfanylethyl)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-methylsulfanylethyl)piperidin-2-yl]ethyl]ethanimidamide
• PubChem CID: 159865730
• Molecular Formula: C35H45ClFN7OS
• Molecular Weight: 666.31 g/mol
• Exact Mass: 665.31
• 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-methylsulfanylethyl)piperidin-2-yl]ethyl]ethanimidamide
• SMILES: CSCCN1C(CC/N=C(\C)N)CCCC1c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C35H45ClFN7OS/c1-22(38)6-4-7-24-18-29(33(37)30(36)19-24)31-20-26-21-44(35(45)42-34(26)41-31)28-12-10-25(11-13-28)32-9-5-8-27(14-15-40-23(2)39)43(32)16-17-46-3/h10-13,18-22,27,32H,4-9,14-17,38H2,1-3H3,(H2,39,40)(H,41,42,45)
• InChIKey: NRRZTXTUXPFNNO-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 118.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.31
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methylsulfanylethyl)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-methylsulfanylethyl)piperidin-2-yl]ethyl]ethanimidamide (CID 159865730) 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-methylsulfanylethyl)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-methylsulfanylethyl)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-methylsulfanylethyl)piperidin-2-yl]ethyl]ethanimidamide is CSCCN1C(CC/N=C(\C)N)CCCC1c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1.

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-methylsulfanylethyl)piperidin-2-yl]ethyl]ethanimidamide?

The InChIKey is NRRZTXTUXPFNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClFN7OS/c1-22(38)6-4-7-24-18-29(33(37)30(36)19-24)31-20-26-21-44(35(45)42-34(26)41-31)28-12-10-25(11-13-28)32-9-5-8-27(14-15-40-23(2)39)43(32)16-17-46-3/h10-13,18-22,27,32H,4-9,14-17,38H2,1-3H3,(H2,39,40)(H,41,42,45).

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-methylsulfanylethyl)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-methylsulfanylethyl)piperidin-2-yl]ethyl]ethanimidamide has a molecular weight of 666.31 g/mol, XLogP of 6.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 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-methylsulfanylethyl)piperidin-2-yl]ethyl]ethanimidamide is sourced from PubChem (CID 159865730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).