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

C23H25ClN8O — CID 44526756

IUPAC2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
SMILESCN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccccc4C(N)=O)n3)cc2)CC1.Cl
InChIInChI=1S/C23H24N8O.ClH/c1-30-10-12-31(13-11-30)18-8-6-17(7-9-18)27-23-26-15-16(14-24)22(29-23)28-20-5-3-2-4-19(20)21(25)32;/h2-9,15H,10-13H2,1H3,(H2,25,32)(H2,26,27,28,29);1H
InChIKeyJGWMZJJMDVLFBW-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.11
Rot. Bonds6

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

2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride (PubChem CID 44526756) has the molecular formula C23H25ClN8O and a molecular weight of 464.96 g/mol. Its IUPAC name is 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
PubChem CID44526756
Molecular FormulaC23H25ClN8O
Molecular Weight464.96 g/mol
Exact Mass464.18
IUPAC Name2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
SMILESCN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccccc4C(N)=O)n3)cc2)CC1.Cl
InChIInChI=1S/C23H24N8O.ClH/c1-30-10-12-31(13-11-30)18-8-6-17(7-9-18)27-23-26-15-16(14-24)22(29-23)28-20-5-3-2-4-19(20)21(25)32;/h2-9,15H,10-13H2,1H3,(H2,25,32)(H2,26,27,28,29);1H
InChIKeyJGWMZJJMDVLFBW-UHFFFAOYSA-N
XLogP3.11
TPSA123.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone
CID 155432556
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 153304887
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
CID 66783466
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 25157323
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
The IUPAC name of 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride (CID 44526756) is 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
The canonical SMILES for 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride is CN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccccc4C(N)=O)n3)cc2)CC1.Cl.
What is the InChIKey of 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
The InChIKey is JGWMZJJMDVLFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O.ClH/c1-30-10-12-31(13-11-30)18-8-6-17(7-9-18)27-23-26-15-16(14-24)22(29-23)28-20-5-3-2-4-19(20)21(25)32;/h2-9,15H,10-13H2,1H3,(H2,25,32)(H2,26,27,28,29);1H.
What are the key properties of 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride has a molecular weight of 464.96 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 44526756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).