Anticancer agent 199

C₂₉H₃₉ClFN₇O — CID 171391391

About Anticancer agent 199

Anticancer agent 199 (PubChem CID 171391391) has the molecular formula C₂₉H₃₉ClFN₇O and a molecular weight of 556.13 g/mol. Its IUPAC name is 2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: Anticancer agent 199
• PubChem CID: 171391391
• Molecular Formula: C₂₉H₃₉ClFN₇O
• Molecular Weight: 556.13 g/mol
• Exact Mass: 555.29
• IUPAC Name: 2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
• SMILES: OCCN1CCC(C2CCN(c3nc(NCc4ccc(Cl)c(F)c4)c4ncn(C5CCCC5)c4n3)CC2)CC1
• InChI: InChI=1S/C29H39ClFN7O/c30-24-6-5-20(17-25(24)31)18-32-27-26-28(38(19-33-26)23-3-1-2-4-23)35-29(34-27)37-13-9-22(10-14-37)21-7-11-36(12-8-21)15-16-39/h5-6,17,19,21-23,39H,1-4,7-16,18H2,(H,32,34,35)
• InChIKey: CYUDBMRFRZUOTH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.13
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Anticancer agent 199?

The IUPAC name of Anticancer agent 199 (CID 171391391) is 2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol.

What is the SMILES notation for Anticancer agent 199?

The canonical SMILES for Anticancer agent 199 is OCCN1CCC(C2CCN(c3nc(NCc4ccc(Cl)c(F)c4)c4ncn(C5CCCC5)c4n3)CC2)CC1.

What is the InChIKey of Anticancer agent 199?

The InChIKey is CYUDBMRFRZUOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClFN7O/c30-24-6-5-20(17-25(24)31)18-32-27-26-28(38(19-33-26)23-3-1-2-4-23)35-29(34-27)37-13-9-22(10-14-37)21-7-11-36(12-8-21)15-16-39/h5-6,17,19,21-23,39H,1-4,7-16,18H2,(H,32,34,35).

What are the key properties of Anticancer agent 199?

Anticancer agent 199 has a molecular weight of 556.13 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Anticancer agent 199 is sourced from PubChem (CID 171391391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171391391 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.