2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide

C24H28ClN7O — CID 153304887

IUPAC2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESCC(C)N1CCN(c2cccc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)c2)CC1
InChIInChI=1S/C24H28ClN7O/c1-16(2)31-10-12-32(13-11-31)18-7-5-6-17(14-18)28-24-27-15-20(25)23(30-24)29-21-9-4-3-8-19(21)22(26)33/h3-9,14-16H,10-13H2,1-2H3,(H2,26,33)(H2,27,28,29,30)
InChIKeyWFHCRQHXVFEIPP-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.25
Rot. Bonds7

About 2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide

2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide (PubChem CID 153304887) has the molecular formula C24H28ClN7O and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
PubChem CID153304887
Molecular FormulaC24H28ClN7O
Molecular Weight465.99 g/mol
Exact Mass465.20
IUPAC Name2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESCC(C)N1CCN(c2cccc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)c2)CC1
InChIInChI=1S/C24H28ClN7O/c1-16(2)31-10-12-32(13-11-31)18-7-5-6-17(14-18)28-24-27-15-20(25)23(30-24)29-21-9-4-3-8-19(21)22(26)33/h3-9,14-16H,10-13H2,1-2H3,(H2,26,33)(H2,27,28,29,30)
InChIKeyWFHCRQHXVFEIPP-UHFFFAOYSA-N
XLogP4.25
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide
CID 150381569
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 25157323
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 134224242
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407
N-[3-[[5-chloro-4-[2-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 87055513
2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
CID 67208555
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 177118042
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide (CID 153304887) is 2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide is CC(C)N1CCN(c2cccc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)c2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is WFHCRQHXVFEIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O/c1-16(2)31-10-12-32(13-11-31)18-7-5-6-17(14-18)28-24-27-15-20(25)23(30-24)29-21-9-4-3-8-19(21)22(26)33/h3-9,14-16H,10-13H2,1-2H3,(H2,26,33)(H2,27,28,29,30).
What are the key properties of 2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 465.99 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 153304887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).