3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride

C23H26Cl2N8O — CID 160943944

IUPAC3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride
SMILESCl.Clc1ccc(CCc2nccc(-c3[nH]nc4nc(NCCN5CCOCC5)ncc34)n2)cc1
InChIInChI=1S/C23H25ClN8O.ClH/c24-17-4-1-16(2-5-17)3-6-20-25-8-7-19(28-20)21-18-15-27-23(29-22(18)31-30-21)26-9-10-32-11-13-33-14-12-32;/h1-2,4-5,7-8,15H,3,6,9-14H2,(H2,26,27,29,30,31);1H
InChIKeyNJXXAKSIJNLMPS-UHFFFAOYSA-N
MW501.42 g/mol
LogP3.41
Rot. Bonds8

About 3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride

3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride (PubChem CID 160943944) has the molecular formula C23H26Cl2N8O and a molecular weight of 501.42 g/mol. Its IUPAC name is 3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride.

Molecular Properties

Compound Name3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride
PubChem CID160943944
Molecular FormulaC23H26Cl2N8O
Molecular Weight501.42 g/mol
Exact Mass500.16
IUPAC Name3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride
SMILESCl.Clc1ccc(CCc2nccc(-c3[nH]nc4nc(NCCN5CCOCC5)ncc34)n2)cc1
InChIInChI=1S/C23H25ClN8O.ClH/c24-17-4-1-16(2-5-17)3-6-20-25-8-7-19(28-20)21-18-15-27-23(29-22(18)31-30-21)26-9-10-32-11-13-33-14-12-32;/h1-2,4-5,7-8,15H,3,6,9-14H2,(H2,26,27,29,30,31);1H
InChIKeyNJXXAKSIJNLMPS-UHFFFAOYSA-N
XLogP3.41
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
The IUPAC name of 3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride (CID 160943944) is 3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride.
What is the SMILES notation for 3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
The canonical SMILES for 3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride is Cl.Clc1ccc(CCc2nccc(-c3[nH]nc4nc(NCCN5CCOCC5)ncc34)n2)cc1.
What is the InChIKey of 3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
The InChIKey is NJXXAKSIJNLMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O.ClH/c24-17-4-1-16(2-5-17)3-6-20-25-8-7-19(28-20)21-18-15-27-23(29-22(18)31-30-21)26-9-10-32-11-13-33-14-12-32;/h1-2,4-5,7-8,15H,3,6,9-14H2,(H2,26,27,29,30,31);1H.
What are the key properties of 3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride has a molecular weight of 501.42 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride is sourced from PubChem (CID 160943944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).