N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine

C23H28N8O2 — CID 86297142

IUPACN-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine
SMILESCOCCN1CCC(n2cc(Nc3ncc4ncn(-c5ccc(OC)cc5)c4n3)cn2)CC1
InChIInChI=1S/C23H28N8O2/c1-32-12-11-29-9-7-19(8-10-29)31-15-17(13-26-31)27-23-24-14-21-22(28-23)30(16-25-21)18-3-5-20(33-2)6-4-18/h3-6,13-16,19H,7-12H2,1-2H3,(H,24,27,28)
InChIKeyGFHJRWXAXMMAJA-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.05
Rot. Bonds8

About N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine

N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine (PubChem CID 86297142) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine.

Molecular Properties

Compound NameN-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine
PubChem CID86297142
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC NameN-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine
SMILESCOCCN1CCC(n2cc(Nc3ncc4ncn(-c5ccc(OC)cc5)c4n3)cn2)CC1
InChIInChI=1S/C23H28N8O2/c1-32-12-11-29-9-7-19(8-10-29)31-15-17(13-26-31)27-23-24-14-21-22(28-23)30(16-25-21)18-3-5-20(33-2)6-4-18/h3-6,13-16,19H,7-12H2,1-2H3,(H,24,27,28)
InChIKeyGFHJRWXAXMMAJA-UHFFFAOYSA-N
XLogP3.05
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride
CID 90389866
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
3-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667332
3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 71668072
trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol
CID 90389969
2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinazolin-8-ol
CID 169158124
5-chloro-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 172824528
3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 123937234
[4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid
CID 90390299
1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 144695535
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 168990722

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine?
The IUPAC name of N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine (CID 86297142) is N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine.
What is the SMILES notation for N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine?
The canonical SMILES for N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine is COCCN1CCC(n2cc(Nc3ncc4ncn(-c5ccc(OC)cc5)c4n3)cn2)CC1.
What is the InChIKey of N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine?
The InChIKey is GFHJRWXAXMMAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-32-12-11-29-9-7-19(8-10-29)31-15-17(13-26-31)27-23-24-14-21-22(28-23)30(16-25-21)18-3-5-20(33-2)6-4-18/h3-6,13-16,19H,7-12H2,1-2H3,(H,24,27,28).
What are the key properties of N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine?
N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine has a molecular weight of 448.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine is sourced from PubChem (CID 86297142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).