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

C33H42ClFN8O — CID 159129843

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

2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide (PubChem CID 159129843) has the molecular formula C33H42ClFN8O and a molecular weight of 621.21 g/mol. Its IUPAC name is 2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-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: 2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide
• PubChem CID: 159129843
• Molecular Formula: C33H42ClFN8O
• Molecular Weight: 621.21 g/mol
• Exact Mass: 620.32
• IUPAC Name: 2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide
• SMILES: CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(C5CCCC(C)(CC/N=C(/N)CN)N5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C33H42ClFN8O/c1-20(37)5-3-6-21-15-25(30(35)26(34)16-21)28-17-23-19-43(32(44)41-31(23)40-28)24-10-8-22(9-11-24)27-7-4-12-33(2,42-27)13-14-39-29(38)18-36/h8-11,15-17,19-20,27,42H,3-7,12-14,18,36-37H2,1-2H3,(H2,38,39)(H,40,41,44)
• InChIKey: KGSZTAQUHCWQIP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 153.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.21
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
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 2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-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 2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide (CID 159129843) is 2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-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 2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-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 2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide is CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(C5CCCC(C)(CC/N=C(/N)CN)N5)cc4)c(=O)nc3[nH]2)c1.

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

The InChIKey is KGSZTAQUHCWQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClFN8O/c1-20(37)5-3-6-21-15-25(30(35)26(34)16-21)28-17-23-19-43(32(44)41-31(23)40-28)24-10-8-22(9-11-24)27-7-4-12-33(2,42-27)13-14-39-29(38)18-36/h8-11,15-17,19-20,27,42H,3-7,12-14,18,36-37H2,1-2H3,(H2,38,39)(H,40,41,44).

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

2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-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 621.21 g/mol, XLogP of 5.12, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-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 159129843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).