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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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).