1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C19H14ClN5O2 — CID 993472

IUPAC1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1cccc(-n2ncc3c(Nc4ccc5c(c4)OCCO5)ncnc32)c1
InChIInChI=1S/C19H14ClN5O2/c20-12-2-1-3-14(8-12)25-19-15(10-23-25)18(21-11-22-19)24-13-4-5-16-17(9-13)27-7-6-26-16/h1-5,8-11H,6-7H2,(H,21,22,24)
InChIKeyGWWSADPQZRNDLW-UHFFFAOYSA-N
MW379.81 g/mol
LogP3.98
Rot. Bonds3

About 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 993472) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID993472
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1cccc(-n2ncc3c(Nc4ccc5c(c4)OCCO5)ncnc32)c1
InChIInChI=1S/C19H14ClN5O2/c20-12-2-1-3-14(8-12)25-19-15(10-23-25)18(21-11-22-19)24-13-4-5-16-17(9-13)27-7-6-26-16/h1-5,8-11H,6-7H2,(H,21,22,24)
InChIKeyGWWSADPQZRNDLW-UHFFFAOYSA-N
XLogP3.98
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 993472) is 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Clc1cccc(-n2ncc3c(Nc4ccc5c(c4)OCCO5)ncnc32)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GWWSADPQZRNDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c20-12-2-1-3-14(8-12)25-19-15(10-23-25)18(21-11-22-19)24-13-4-5-16-17(9-13)27-7-6-26-16/h1-5,8-11H,6-7H2,(H,21,22,24).
What are the key properties of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 379.81 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 993472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).