2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride

C25H31Cl2N7O — CID 44526235

IUPAC2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(CCN3CCN(C)CC3)cc2)ncc1Cl.Cl
InChIInChI=1S/C25H30ClN7O.ClH/c1-27-24(34)20-5-3-4-6-22(20)30-23-21(26)17-28-25(31-23)29-19-9-7-18(8-10-19)11-12-33-15-13-32(2)14-16-33;/h3-10,17H,11-16H2,1-2H3,(H,27,34)(H2,28,29,30,31);1H
InChIKeyXTOFXQJXCYGCAV-UHFFFAOYSA-N
MW516.48 g/mol
LogP4.19
Rot. Bonds8

About 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride

2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride (PubChem CID 44526235) has the molecular formula C25H31Cl2N7O and a molecular weight of 516.48 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride
PubChem CID44526235
Molecular FormulaC25H31Cl2N7O
Molecular Weight516.48 g/mol
Exact Mass515.20
IUPAC Name2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(CCN3CCN(C)CC3)cc2)ncc1Cl.Cl
InChIInChI=1S/C25H30ClN7O.ClH/c1-27-24(34)20-5-3-4-6-22(20)30-23-21(26)17-28-25(31-23)29-19-9-7-18(8-10-19)11-12-33-15-13-32(2)14-16-33;/h3-10,17H,11-16H2,1-2H3,(H,27,34)(H2,28,29,30,31);1H
InChIKeyXTOFXQJXCYGCAV-UHFFFAOYSA-N
XLogP4.19
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride?
The IUPAC name of 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride (CID 44526235) is 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CCN3CCN(C)CC3)cc2)ncc1Cl.Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride?
The InChIKey is XTOFXQJXCYGCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O.ClH/c1-27-24(34)20-5-3-4-6-22(20)30-23-21(26)17-28-25(31-23)29-19-9-7-18(8-10-19)11-12-33-15-13-32(2)14-16-33;/h3-10,17H,11-16H2,1-2H3,(H,27,34)(H2,28,29,30,31);1H.
What are the key properties of 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride?
2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride has a molecular weight of 516.48 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 44526235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).