4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine

C13H12ClN5O — CID 22015510

IUPAC4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCOc1cccc(Cn2ncc3c(Cl)nc(N)nc32)c1
InChIInChI=1S/C13H12ClN5O/c1-20-9-4-2-3-8(5-9)7-19-12-10(6-16-19)11(14)17-13(15)18-12/h2-6H,7H2,1H3,(H2,15,17,18)
InChIKeyWLBNCNVKQMKNIE-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.12
Rot. Bonds3

About 4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine

4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 22015510) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID22015510
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCOc1cccc(Cn2ncc3c(Cl)nc(N)nc32)c1
InChIInChI=1S/C13H12ClN5O/c1-20-9-4-2-3-8(5-9)7-19-12-10(6-16-19)11(14)17-13(15)18-12/h2-6H,7H2,1H3,(H2,15,17,18)
InChIKeyWLBNCNVKQMKNIE-UHFFFAOYSA-N
XLogP2.12
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine (CID 22015510) is 4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine is COc1cccc(Cn2ncc3c(Cl)nc(N)nc32)c1.
What is the InChIKey of 4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is WLBNCNVKQMKNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-20-9-4-2-3-8(5-9)7-19-12-10(6-16-19)11(14)17-13(15)18-12/h2-6H,7H2,1H3,(H2,15,17,18).
What are the key properties of 4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 289.73 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 22015510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).