N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride

C22H27ClN8O — CID 90389866

IUPACN-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride
SMILESCCOc1ccc(-n2cnc3cnc(Nc4cnn(C5CCC(N)CC5)c4)nc32)cc1.Cl
InChIInChI=1S/C22H26N8O.ClH/c1-2-31-19-9-7-17(8-10-19)29-14-25-20-12-24-22(28-21(20)29)27-16-11-26-30(13-16)18-5-3-15(23)4-6-18;/h7-15,18H,2-6,23H2,1H3,(H,24,27,28);1H
InChIKeyALXJQFJYSDRMIA-UHFFFAOYSA-N
MW454.97 g/mol
LogP4.02
Rot. Bonds6

About N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride

N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride (PubChem CID 90389866) has the molecular formula C22H27ClN8O and a molecular weight of 454.97 g/mol. Its IUPAC name is N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride
PubChem CID90389866
Molecular FormulaC22H27ClN8O
Molecular Weight454.97 g/mol
Exact Mass454.20
IUPAC NameN-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride
SMILESCCOc1ccc(-n2cnc3cnc(Nc4cnn(C5CCC(N)CC5)c4)nc32)cc1.Cl
InChIInChI=1S/C22H26N8O.ClH/c1-2-31-19-9-7-17(8-10-19)29-14-25-20-12-24-22(28-21(20)29)27-16-11-26-30(13-16)18-5-3-15(23)4-6-18;/h7-15,18H,2-6,23H2,1H3,(H,24,27,28);1H
InChIKeyALXJQFJYSDRMIA-UHFFFAOYSA-N
XLogP4.02
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine
CID 86297142
3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667042
tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate
CID 90389992
[4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid
CID 90390299
trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol
CID 90389969
1-cyclopentyl-N-[(4-ethoxyphenyl)methyl]pyrazol-4-amine
CID 122168086
3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 71668072
5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol
CID 123417343
3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 123937234
9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine
CID 85470488
3-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667332
ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid
CID 159164120

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride?
The IUPAC name of N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride (CID 90389866) is N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride.
What is the SMILES notation for N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride?
The canonical SMILES for N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride is CCOc1ccc(-n2cnc3cnc(Nc4cnn(C5CCC(N)CC5)c4)nc32)cc1.Cl.
What is the InChIKey of N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride?
The InChIKey is ALXJQFJYSDRMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O.ClH/c1-2-31-19-9-7-17(8-10-19)29-14-25-20-12-24-22(28-21(20)29)27-16-11-26-30(13-16)18-5-3-15(23)4-6-18;/h7-15,18H,2-6,23H2,1H3,(H,24,27,28);1H.
What are the key properties of N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride?
N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride has a molecular weight of 454.97 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride is sourced from PubChem (CID 90389866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).