N'-[2-[6-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide

C35H43ClFN7O — CID 159467872

About N'-[2-[6-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide

N'-[2-[6-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide (PubChem CID 159467872) has the molecular formula C35H43ClFN7O and a molecular weight of 632.23 g/mol. Its IUPAC name is N'-[2-[6-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[6-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide
• PubChem CID: 159467872
• Molecular Formula: C35H43ClFN7O
• Molecular Weight: 632.23 g/mol
• Exact Mass: 631.32
• IUPAC Name: N'-[2-[6-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide
• SMILES: C/C(N)=N\CCC1(C)CCCC(c2ccc(-n3cc4cc(-c5cc(CCCC(N)C6CC6)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1
• InChI: InChI=1S/C35H43ClFN7O/c1-21(38)40-16-15-35(2)14-4-7-30(43-35)24-10-12-26(13-11-24)44-20-25-19-31(41-33(25)42-34(44)45)27-17-22(18-28(36)32(27)37)5-3-6-29(39)23-8-9-23/h10-13,17-20,23,29-30,43H,3-9,14-16,39H2,1-2H3,(H2,38,40)(H,41,42,45)
• InChIKey: LVKNMXIQDGWVEZ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 127.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.23
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
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-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide?

The IUPAC name of N'-[2-[6-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide (CID 159467872) is N'-[2-[6-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide.

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

The canonical SMILES for N'-[2-[6-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide is C/C(N)=N\CCC1(C)CCCC(c2ccc(-n3cc4cc(-c5cc(CCCC(N)C6CC6)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1.

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

The InChIKey is LVKNMXIQDGWVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClFN7O/c1-21(38)40-16-15-35(2)14-4-7-30(43-35)24-10-12-26(13-11-24)44-20-25-19-31(41-33(25)42-34(44)45)27-17-22(18-28(36)32(27)37)5-3-6-29(39)23-8-9-23/h10-13,17-20,23,29-30,43H,3-9,14-16,39H2,1-2H3,(H2,38,40)(H,41,42,45).

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

N'-[2-[6-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide has a molecular weight of 632.23 g/mol, XLogP of 6.57, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[6-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide is sourced from PubChem (CID 159467872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).