[4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate

C25H32FN7O2 — CID 123490212

IUPAC[4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate
SMILESCc1cccc(F)c1Nc1nc2cnc(NC3CCC(OC(=O)CN)CC3)nc2n1C1CCCC1
InChIInChI=1S/C25H32FN7O2/c1-15-5-4-8-19(26)22(15)31-25-30-20-14-28-24(32-23(20)33(25)17-6-2-3-7-17)29-16-9-11-18(12-10-16)35-21(34)13-27/h4-5,8,14,16-18H,2-3,6-7,9-13,27H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyARENHIYZKRXPJI-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.36
Rot. Bonds7

About [4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate

[4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate (PubChem CID 123490212) has the molecular formula C25H32FN7O2 and a molecular weight of 481.58 g/mol. Its IUPAC name is [4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate
PubChem CID123490212
Molecular FormulaC25H32FN7O2
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC Name[4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate
SMILESCc1cccc(F)c1Nc1nc2cnc(NC3CCC(OC(=O)CN)CC3)nc2n1C1CCCC1
InChIInChI=1S/C25H32FN7O2/c1-15-5-4-8-19(26)22(15)31-25-30-20-14-28-24(32-23(20)33(25)17-6-2-3-7-17)29-16-9-11-18(12-10-16)35-21(34)13-27/h4-5,8,14,16-18H,2-3,6-7,9-13,27H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyARENHIYZKRXPJI-UHFFFAOYSA-N
XLogP4.36
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate?
The IUPAC name of [4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate (CID 123490212) is [4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate.
What is the SMILES notation for [4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate?
The canonical SMILES for [4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate is Cc1cccc(F)c1Nc1nc2cnc(NC3CCC(OC(=O)CN)CC3)nc2n1C1CCCC1.
What is the InChIKey of [4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate?
The InChIKey is ARENHIYZKRXPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O2/c1-15-5-4-8-19(26)22(15)31-25-30-20-14-28-24(32-23(20)33(25)17-6-2-3-7-17)29-16-9-11-18(12-10-16)35-21(34)13-27/h4-5,8,14,16-18H,2-3,6-7,9-13,27H2,1H3,(H,30,31)(H,28,29,32).
What are the key properties of [4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate?
[4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate has a molecular weight of 481.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 123490212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).