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

C23H30ClN7S2 — CID 45483753

IUPAC2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccs4)s3)nc(NC3CCC(N)CC3)nc21.Cl
InChIInChI=1S/C23H29N7S2.ClH/c1-14(2)30-13-26-20-21(25-12-17-9-10-19(32-17)18-4-3-11-31-18)28-23(29-22(20)30)27-16-7-5-15(24)6-8-16;/h3-4,9-11,13-16H,5-8,12,24H2,1-2H3,(H2,25,27,28,29);1H
InChIKeyLTBSPHUYSRDJBL-UHFFFAOYSA-N
MW504.13 g/mol
LogP5.91
Rot. Bonds7

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

2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride (PubChem CID 45483753) has the molecular formula C23H30ClN7S2 and a molecular weight of 504.13 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride
PubChem CID45483753
Molecular FormulaC23H30ClN7S2
Molecular Weight504.13 g/mol
Exact Mass503.17
IUPAC Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccs4)s3)nc(NC3CCC(N)CC3)nc21.Cl
InChIInChI=1S/C23H29N7S2.ClH/c1-14(2)30-13-26-20-21(25-12-17-9-10-19(32-17)18-4-3-11-31-18)28-23(29-22(20)30)27-16-7-5-15(24)6-8-16;/h3-4,9-11,13-16H,5-8,12,24H2,1-2H3,(H2,25,27,28,29);1H
InChIKeyLTBSPHUYSRDJBL-UHFFFAOYSA-N
XLogP5.91
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.13
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

GV-58
CID 71463101
5-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}thiophene-2-carbonitrile
CID 23645303
n-Cyclohexyl-2-(thiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 808862
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-thiophen-3-ylphenyl)methyl]purine-2,6-diamine
CID 9804366
2-Methyl-4-piperidin-1-yl-6-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10664487
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine
CID 12111717
2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609852
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 21362604
2-amino-N-benzyl-6-thiophen-2-ylpurine-9-carboxamide
CID 44449555
(R)-2-(9-Isopropyl-6-((5-methylthiophen-2-yl)methylamino)-9H-purin-2-ylamino)butan-1-ol
CID 71450594
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-(4-thiophen-2-yl-benzyl)-9H-purine-2,6-diamine
CID 71817644
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-3-ylphenyl)methyl]purine-2,6-diamine
CID 71817645

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride (CID 45483753) is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride is CC(C)n1cnc2c(NCc3ccc(-c4cccs4)s3)nc(NC3CCC(N)CC3)nc21.Cl.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride?
The InChIKey is LTBSPHUYSRDJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7S2.ClH/c1-14(2)30-13-26-20-21(25-12-17-9-10-19(32-17)18-4-3-11-31-18)28-23(29-22(20)30)27-16-7-5-15(24)6-8-16;/h3-4,9-11,13-16H,5-8,12,24H2,1-2H3,(H2,25,27,28,29);1H.
What are the key properties of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride?
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride has a molecular weight of 504.13 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride is sourced from PubChem (CID 45483753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).