[4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol

C25H34N6O3 — CID 176909271

IUPAC[4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol
SMILESCOc1cc(Nc2nc(NC3CCC(CO)CC3)nc3c2ncn3CC2CCC2)cc(OC)c1
InChIInChI=1S/C25H34N6O3/c1-33-20-10-19(11-21(12-20)34-2)27-23-22-24(31(15-26-22)13-16-4-3-5-16)30-25(29-23)28-18-8-6-17(14-32)7-9-18/h10-12,15-18,32H,3-9,13-14H2,1-2H3,(H2,27,28,29,30)
InChIKeyXTLGUOSECWAOIQ-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.35
Rot. Bonds9

About [4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol

[4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol (PubChem CID 176909271) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is [4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol
PubChem CID176909271
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name[4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol
SMILESCOc1cc(Nc2nc(NC3CCC(CO)CC3)nc3c2ncn3CC2CCC2)cc(OC)c1
InChIInChI=1S/C25H34N6O3/c1-33-20-10-19(11-21(12-20)34-2)27-23-22-24(31(15-26-22)13-16-4-3-5-16)30-25(29-23)28-18-8-6-17(14-32)7-9-18/h10-12,15-18,32H,3-9,13-14H2,1-2H3,(H2,27,28,29,30)
InChIKeyXTLGUOSECWAOIQ-UHFFFAOYSA-N
XLogP4.35
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol?
The IUPAC name of [4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol (CID 176909271) is [4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol.
What is the SMILES notation for [4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol?
The canonical SMILES for [4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol is COc1cc(Nc2nc(NC3CCC(CO)CC3)nc3c2ncn3CC2CCC2)cc(OC)c1.
What is the InChIKey of [4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol?
The InChIKey is XTLGUOSECWAOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-33-20-10-19(11-21(12-20)34-2)27-23-22-24(31(15-26-22)13-16-4-3-5-16)30-25(29-23)28-18-8-6-17(14-32)7-9-18/h10-12,15-18,32H,3-9,13-14H2,1-2H3,(H2,27,28,29,30).
What are the key properties of [4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol?
[4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol has a molecular weight of 466.59 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 176909271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).