6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride

C22H30ClN7O — CID 91895225

IUPAC6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride
SMILESCc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.Cl
InChIInChI=1S/C22H29N7O.ClH/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16;/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28);1H
InChIKeyBYBIFMLUJUNGNX-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.41
Rot. Bonds5

About 6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride

6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride (PubChem CID 91895225) has the molecular formula C22H30ClN7O and a molecular weight of 443.98 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride
PubChem CID91895225
Molecular FormulaC22H30ClN7O
Molecular Weight443.98 g/mol
Exact Mass443.22
IUPAC Name6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride
SMILESCc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.Cl
InChIInChI=1S/C22H29N7O.ClH/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16;/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28);1H
InChIKeyBYBIFMLUJUNGNX-UHFFFAOYSA-N
XLogP4.41
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride?
The IUPAC name of 6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride (CID 91895225) is 6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride.
What is the SMILES notation for 6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride?
The canonical SMILES for 6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride is Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.Cl.
What is the InChIKey of 6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride?
The InChIKey is BYBIFMLUJUNGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O.ClH/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16;/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28);1H.
What are the key properties of 6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride?
6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride has a molecular weight of 443.98 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride is sourced from PubChem (CID 91895225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).