[4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

C29H32FN7O2 — CID 24762177

IUPAC[4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3-c2cccc(F)c2)cc1)N1CCCCC1
InChIInChI=1S/C29H32FN7O2/c30-20-5-4-6-23(17-20)37-18-31-25-26(34-29(35-27(25)37)33-22-11-13-24(38)14-12-22)32-21-9-7-19(8-10-21)28(39)36-15-2-1-3-16-36/h4-10,17-18,22,24,38H,1-3,11-16H2,(H2,32,33,34,35)
InChIKeyLPMGHPMFNPDRHR-UHFFFAOYSA-N
MW529.62 g/mol
LogP5.04
Rot. Bonds6

About [4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

[4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 24762177) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is [4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID24762177
Molecular FormulaC29H32FN7O2
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC Name[4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3-c2cccc(F)c2)cc1)N1CCCCC1
InChIInChI=1S/C29H32FN7O2/c30-20-5-4-6-23(17-20)37-18-31-25-26(34-29(35-27(25)37)33-22-11-13-24(38)14-12-22)32-21-9-7-19(8-10-21)28(39)36-15-2-1-3-16-36/h4-10,17-18,22,24,38H,1-3,11-16H2,(H2,32,33,34,35)
InChIKeyLPMGHPMFNPDRHR-UHFFFAOYSA-N
XLogP5.04
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 24762177) is [4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3-c2cccc(F)c2)cc1)N1CCCCC1.
What is the InChIKey of [4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is LPMGHPMFNPDRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2/c30-20-5-4-6-23(17-20)37-18-31-25-26(34-29(35-27(25)37)33-22-11-13-24(38)14-12-22)32-21-9-7-19(8-10-21)28(39)36-15-2-1-3-16-36/h4-10,17-18,22,24,38H,1-3,11-16H2,(H2,32,33,34,35).
What are the key properties of [4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 529.62 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-(3-fluorophenyl)-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 24762177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).