3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride

C22H26Cl2N10 — CID 57414383

IUPAC3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride
SMILESCl.Clc1cccc(CNc2nccc(-c3[nH]nc4nc(NCCN5CCNCC5)ncc34)n2)c1
InChIInChI=1S/C22H25ClN10.ClH/c23-16-3-1-2-15(12-16)13-27-21-25-5-4-18(29-21)19-17-14-28-22(30-20(17)32-31-19)26-8-11-33-9-6-24-7-10-33;/h1-5,12,14,24H,6-11,13H2,(H,25,27,29)(H2,26,28,30,31,32);1H
InChIKeyMWOROURLGNPLQQ-UHFFFAOYSA-N
MW501.43 g/mol
LogP2.81
Rot. Bonds8

About 3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride

3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride (PubChem CID 57414383) has the molecular formula C22H26Cl2N10 and a molecular weight of 501.43 g/mol. Its IUPAC name is 3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride.

Molecular Properties

Compound Name3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride
PubChem CID57414383
Molecular FormulaC22H26Cl2N10
Molecular Weight501.43 g/mol
Exact Mass500.17
IUPAC Name3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride
SMILESCl.Clc1cccc(CNc2nccc(-c3[nH]nc4nc(NCCN5CCNCC5)ncc34)n2)c1
InChIInChI=1S/C22H25ClN10.ClH/c23-16-3-1-2-15(12-16)13-27-21-25-5-4-18(29-21)19-17-14-28-22(30-20(17)32-31-19)26-8-11-33-9-6-24-7-10-33;/h1-5,12,14,24H,6-11,13H2,(H,25,27,29)(H2,26,28,30,31,32);1H
InChIKeyMWOROURLGNPLQQ-UHFFFAOYSA-N
XLogP2.81
TPSA119.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
The IUPAC name of 3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride (CID 57414383) is 3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride.
What is the SMILES notation for 3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
The canonical SMILES for 3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride is Cl.Clc1cccc(CNc2nccc(-c3[nH]nc4nc(NCCN5CCNCC5)ncc34)n2)c1.
What is the InChIKey of 3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
The InChIKey is MWOROURLGNPLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN10.ClH/c23-16-3-1-2-15(12-16)13-27-21-25-5-4-18(29-21)19-17-14-28-22(30-20(17)32-31-19)26-8-11-33-9-6-24-7-10-33;/h1-5,12,14,24H,6-11,13H2,(H,25,27,29)(H2,26,28,30,31,32);1H.
What are the key properties of 3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride has a molecular weight of 501.43 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chlorophenyl)methylamino]pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride is sourced from PubChem (CID 57414383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).