2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide

C21H20ClFN6O2 — CID 90667141

IUPAC2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)ncc1Cl
InChIInChI=1S/C21H20ClFN6O2/c22-15-12-25-21(28-20(15)27-17-4-2-1-3-14(17)19(24)30)26-13-5-6-18(16(23)11-13)29-7-9-31-10-8-29/h1-6,11-12H,7-10H2,(H2,24,30)(H2,25,26,27,28)
InChIKeyCURYPDOOWVGYCW-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.69
Rot. Bonds6

About 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide

2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 90667141) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID90667141
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC Name2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)ncc1Cl
InChIInChI=1S/C21H20ClFN6O2/c22-15-12-25-21(28-20(15)27-17-4-2-1-3-14(17)19(24)30)26-13-5-6-18(16(23)11-13)29-7-9-31-10-8-29/h1-6,11-12H,7-10H2,(H2,24,30)(H2,25,26,27,28)
InChIKeyCURYPDOOWVGYCW-UHFFFAOYSA-N
XLogP3.69
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide
CID 172553198
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407
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-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 153304887
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277
N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554
2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829663
4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 134224242
N-[2-[[5-chloro-2-(2-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46946007
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
3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
CID 175696484

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide (CID 90667141) is 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide is NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is CURYPDOOWVGYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c22-15-12-25-21(28-20(15)27-17-4-2-1-3-14(17)19(24)30)26-13-5-6-18(16(23)11-13)29-7-9-31-10-8-29/h1-6,11-12H,7-10H2,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 442.88 g/mol, XLogP of 3.69, 6 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-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 90667141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).