2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol

C29H39ClFN7O — CID 171391391

IUPAC2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(C2CCN(c3nc(NCc4ccc(Cl)c(F)c4)c4ncn(C5CCCC5)c4n3)CC2)CC1
InChIInChI=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)
InChIKeyCYUDBMRFRZUOTH-UHFFFAOYSA-N
MW556.13 g/mol
LogP5.27
Rot. Bonds8

About 2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol

2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol (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 Name2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
PubChem CID171391391
Molecular FormulaC29H39ClFN7O
Molecular Weight556.13 g/mol
Exact Mass555.29
IUPAC Name2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(C2CCN(c3nc(NCc4ccc(Cl)c(F)c4)c4ncn(C5CCCC5)c4n3)CC2)CC1
InChIInChI=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)
InChIKeyCYUDBMRFRZUOTH-UHFFFAOYSA-N
XLogP5.27
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.13
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol (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 2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol is OCCN1CCC(C2CCN(c3nc(NCc4ccc(Cl)c(F)c4)c4ncn(C5CCCC5)c4n3)CC2)CC1.
What is the InChIKey of 2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol?
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 2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol?
2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol 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 2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 171391391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).