2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride

C26H34ClN7OS — CID 45483771

IUPAC2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride
SMILESCOc1cccc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)s2)c1.Cl
InChIInChI=1S/C26H33N7OS.ClH/c1-16(2)33-15-29-23-24(31-26(32-25(23)33)30-19-9-7-18(27)8-10-19)28-14-21-11-12-22(35-21)17-5-4-6-20(13-17)34-3;/h4-6,11-13,15-16,18-19H,7-10,14,27H2,1-3H3,(H2,28,30,31,32);1H
InChIKeyLUKDHZXFVQTUIC-UHFFFAOYSA-N
MW528.13 g/mol
LogP5.86
Rot. Bonds8

About 2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride

2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride (PubChem CID 45483771) has the molecular formula C26H34ClN7OS and a molecular weight of 528.13 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride
PubChem CID45483771
Molecular FormulaC26H34ClN7OS
Molecular Weight528.13 g/mol
Exact Mass527.22
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride
SMILESCOc1cccc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)s2)c1.Cl
InChIInChI=1S/C26H33N7OS.ClH/c1-16(2)33-15-29-23-24(31-26(32-25(23)33)30-19-9-7-18(27)8-10-19)28-14-21-11-12-22(35-21)17-5-4-6-20(13-17)34-3;/h4-6,11-13,15-16,18-19H,7-10,14,27H2,1-3H3,(H2,28,30,31,32);1H
InChIKeyLUKDHZXFVQTUIC-UHFFFAOYSA-N
XLogP5.86
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.13
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride (CID 45483771) is 2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride is COc1cccc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)s2)c1.Cl.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride?
The InChIKey is LUKDHZXFVQTUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7OS.ClH/c1-16(2)33-15-29-23-24(31-26(32-25(23)33)30-19-9-7-18(27)8-10-19)28-14-21-11-12-22(35-21)17-5-4-6-20(13-17)34-3;/h4-6,11-13,15-16,18-19H,7-10,14,27H2,1-3H3,(H2,28,30,31,32);1H.
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride?
2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride has a molecular weight of 528.13 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride is sourced from PubChem (CID 45483771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).