N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C19H14ClN5O2 — CID 1186420

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1
InChIInChI=1S/C19H14ClN5O2/c20-13-2-4-14(5-3-13)25-19-15(9-24-25)18(22-10-23-19)21-8-12-1-6-16-17(7-12)27-11-26-16/h1-7,9-10H,8,11H2,(H,21,22,23)
InChIKeyBOYQYHCLXOQWQZ-UHFFFAOYSA-N
MW379.81 g/mol
LogP3.81
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 1186420) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID1186420
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1
InChIInChI=1S/C19H14ClN5O2/c20-13-2-4-14(5-3-13)25-19-15(9-24-25)18(22-10-23-19)21-8-12-1-6-16-17(7-12)27-11-26-16/h1-7,9-10H,8,11H2,(H,21,22,23)
InChIKeyBOYQYHCLXOQWQZ-UHFFFAOYSA-N
XLogP3.81
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 1186420) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Clc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BOYQYHCLXOQWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c20-13-2-4-14(5-3-13)25-19-15(9-24-25)18(22-10-23-19)21-8-12-1-6-16-17(7-12)27-11-26-16/h1-7,9-10H,8,11H2,(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 379.81 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 1186420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).