1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C16H16ClN5O — CID 3717380

IUPAC1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1
InChIInChI=1S/C16H16ClN5O/c17-11-3-5-12(6-4-11)22-16-14(9-21-22)15(19-10-20-16)18-8-13-2-1-7-23-13/h3-6,9-10,13H,1-2,7-8H2,(H,18,19,20)
InChIKeyCBACPFGSVXIUFQ-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.06
Rot. Bonds4

About 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 3717380) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID3717380
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1
InChIInChI=1S/C16H16ClN5O/c17-11-3-5-12(6-4-11)22-16-14(9-21-22)15(19-10-20-16)18-8-13-2-1-7-23-13/h3-6,9-10,13H,1-2,7-8H2,(H,18,19,20)
InChIKeyCBACPFGSVXIUFQ-UHFFFAOYSA-N
XLogP3.06
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 3717380) is 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Clc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CBACPFGSVXIUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c17-11-3-5-12(6-4-11)22-16-14(9-21-22)15(19-10-20-16)18-8-13-2-1-7-23-13/h3-6,9-10,13H,1-2,7-8H2,(H,18,19,20).
What are the key properties of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 329.79 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 3717380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).