2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride

C24H31ClN8S — CID 45483712

IUPAC2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccnc4)s3)nc(NC3CCC(N)CC3)nc21.Cl
InChIInChI=1S/C24H30N8S.ClH/c1-15(2)32-14-28-21-22(27-13-19-9-10-20(33-19)16-4-3-11-26-12-16)30-24(31-23(21)32)29-18-7-5-17(25)6-8-18;/h3-4,9-12,14-15,17-18H,5-8,13,25H2,1-2H3,(H2,27,29,30,31);1H
InChIKeyMYFKRQQGGITLKP-UHFFFAOYSA-N
MW499.09 g/mol
LogP5.25
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride

2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride (PubChem CID 45483712) has the molecular formula C24H31ClN8S and a molecular weight of 499.09 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride
PubChem CID45483712
Molecular FormulaC24H31ClN8S
Molecular Weight499.09 g/mol
Exact Mass498.21
IUPAC Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccnc4)s3)nc(NC3CCC(N)CC3)nc21.Cl
InChIInChI=1S/C24H30N8S.ClH/c1-15(2)32-14-28-21-22(27-13-19-9-10-20(33-19)16-4-3-11-26-12-16)30-24(31-23(21)32)29-18-7-5-17(25)6-8-18;/h3-4,9-12,14-15,17-18H,5-8,13,25H2,1-2H3,(H2,27,29,30,31);1H
InChIKeyMYFKRQQGGITLKP-UHFFFAOYSA-N
XLogP5.25
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.09
LogP ≤ 55.25
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)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride (CID 45483712) is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-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-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride is CC(C)n1cnc2c(NCc3ccc(-c4cccnc4)s3)nc(NC3CCC(N)CC3)nc21.Cl.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride?
The InChIKey is MYFKRQQGGITLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8S.ClH/c1-15(2)32-14-28-21-22(27-13-19-9-10-20(33-19)16-4-3-11-26-12-16)30-24(31-23(21)32)29-18-7-5-17(25)6-8-18;/h3-4,9-12,14-15,17-18H,5-8,13,25H2,1-2H3,(H2,27,29,30,31);1H.
What are the key properties of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride?
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride has a molecular weight of 499.09 g/mol, XLogP of 5.25, 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-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride is sourced from PubChem (CID 45483712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).