2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride

C24H27ClN8O2 — CID 44526758

IUPAC2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
SMILESCOc1ccc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(C)CC1.Cl
InChIInChI=1S/C24H26N8O2.ClH/c1-31-9-11-32(12-10-31)20-13-17(7-8-21(20)34-2)28-24-27-15-16(14-25)23(30-24)29-19-6-4-3-5-18(19)22(26)33;/h3-8,13,15H,9-12H2,1-2H3,(H2,26,33)(H2,27,28,29,30);1H
InChIKeyGZKRCAZGRLLFIM-UHFFFAOYSA-N
MW494.99 g/mol
LogP3.12
Rot. Bonds7

About 2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride

2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride (PubChem CID 44526758) has the molecular formula C24H27ClN8O2 and a molecular weight of 494.99 g/mol. Its IUPAC name is 2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
PubChem CID44526758
Molecular FormulaC24H27ClN8O2
Molecular Weight494.99 g/mol
Exact Mass494.19
IUPAC Name2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
SMILESCOc1ccc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(C)CC1.Cl
InChIInChI=1S/C24H26N8O2.ClH/c1-31-9-11-32(12-10-31)20-13-17(7-8-21(20)34-2)28-24-27-15-16(14-25)23(30-24)29-19-6-4-3-5-18(19)22(26)33;/h3-8,13,15H,9-12H2,1-2H3,(H2,26,33)(H2,27,28,29,30);1H
InChIKeyGZKRCAZGRLLFIM-UHFFFAOYSA-N
XLogP3.12
TPSA132.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.99
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
The IUPAC name of 2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride (CID 44526758) is 2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for 2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
The canonical SMILES for 2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride is COc1ccc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(C)CC1.Cl.
What is the InChIKey of 2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
The InChIKey is GZKRCAZGRLLFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2.ClH/c1-31-9-11-32(12-10-31)20-13-17(7-8-21(20)34-2)28-24-27-15-16(14-25)23(30-24)29-19-6-4-3-5-18(19)22(26)33;/h3-8,13,15H,9-12H2,1-2H3,(H2,26,33)(H2,27,28,29,30);1H.
What are the key properties of 2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride has a molecular weight of 494.99 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 44526758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).