4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol

C22H29N7O2 — CID 46927221

IUPAC4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol
SMILESCc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(O)CC2)c2[nH]cnc2n1
InChIInChI=1S/C22H29N7O2/c1-14-12-16(29-8-10-31-11-9-29)4-7-18(14)26-22-27-20-19(23-13-24-20)21(28-22)25-15-2-5-17(30)6-3-15/h4,7,12-13,15,17,30H,2-3,5-6,8-11H2,1H3,(H3,23,24,25,26,27,28)
InChIKeySWEKBQYCIDGILM-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.96
Rot. Bonds5

About 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol

4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol (PubChem CID 46927221) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol
PubChem CID46927221
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol
SMILESCc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(O)CC2)c2[nH]cnc2n1
InChIInChI=1S/C22H29N7O2/c1-14-12-16(29-8-10-31-11-9-29)4-7-18(14)26-22-27-20-19(23-13-24-20)21(28-22)25-15-2-5-17(30)6-3-15/h4,7,12-13,15,17,30H,2-3,5-6,8-11H2,1H3,(H3,23,24,25,26,27,28)
InChIKeySWEKBQYCIDGILM-UHFFFAOYSA-N
XLogP2.96
TPSA111.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol (CID 46927221) is 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol is Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(O)CC2)c2[nH]cnc2n1.
What is the InChIKey of 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is SWEKBQYCIDGILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-14-12-16(29-8-10-31-11-9-29)4-7-18(14)26-22-27-20-19(23-13-24-20)21(28-22)25-15-2-5-17(30)6-3-15/h4,7,12-13,15,17,30H,2-3,5-6,8-11H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol?
4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 423.52 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 46927221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).