3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C15H16ClN5O — CID 58269231

IUPAC3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1Cl
InChIInChI=1S/C15H16ClN5O/c1-8(2)22-11-5-4-9(6-10(11)16)13-12-14(17)18-7-19-15(12)21(3)20-13/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyRJPZJVTWERCMRE-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.05
Rot. Bonds3

About 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58269231) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58269231
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1Cl
InChIInChI=1S/C15H16ClN5O/c1-8(2)22-11-5-4-9(6-10(11)16)13-12-14(17)18-7-19-15(12)21(3)20-13/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyRJPZJVTWERCMRE-UHFFFAOYSA-N
XLogP3.05
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 58269231) is 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RJPZJVTWERCMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-8(2)22-11-5-4-9(6-10(11)16)13-12-14(17)18-7-19-15(12)21(3)20-13/h4-8H,1-3H3,(H2,17,18,19).
What are the key properties of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 317.78 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58269231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).