1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C18H15ClN6 — CID 1307071

IUPAC1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(Cn2ncc3c(NCc4cccnc4)ncnc32)cc1
InChIInChI=1S/C18H15ClN6/c19-15-5-3-13(4-6-15)11-25-18-16(10-24-25)17(22-12-23-18)21-9-14-2-1-7-20-8-14/h1-8,10,12H,9,11H2,(H,21,22,23)
InChIKeyPTDOGUKLBPGEGZ-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.54
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 1307071) has the molecular formula C18H15ClN6 and a molecular weight of 350.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID1307071
Molecular FormulaC18H15ClN6
Molecular Weight350.81 g/mol
Exact Mass350.10
IUPAC Name1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(Cn2ncc3c(NCc4cccnc4)ncnc32)cc1
InChIInChI=1S/C18H15ClN6/c19-15-5-3-13(4-6-15)11-25-18-16(10-24-25)17(22-12-23-18)21-9-14-2-1-7-20-8-14/h1-8,10,12H,9,11H2,(H,21,22,23)
InChIKeyPTDOGUKLBPGEGZ-UHFFFAOYSA-N
XLogP3.54
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 1307071) is 1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Clc1ccc(Cn2ncc3c(NCc4cccnc4)ncnc32)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PTDOGUKLBPGEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6/c19-15-5-3-13(4-6-15)11-25-18-16(10-24-25)17(22-12-23-18)21-9-14-2-1-7-20-8-14/h1-8,10,12H,9,11H2,(H,21,22,23).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 350.81 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 1307071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).