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

C22H23ClN6O3 — CID 90667137

IUPAC2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIInChI=1S/C22H23ClN6O3/c1-31-19-12-14(29-8-10-32-11-9-29)6-7-18(19)27-22-25-13-16(23)21(28-22)26-17-5-3-2-4-15(17)20(24)30/h2-7,12-13H,8-11H2,1H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyIFVVYANOPWLAHG-UHFFFAOYSA-N
MW454.92 g/mol
LogP3.56
Rot. Bonds7

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

2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 90667137) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID90667137
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIInChI=1S/C22H23ClN6O3/c1-31-19-12-14(29-8-10-32-11-9-29)6-7-18(19)27-22-25-13-16(23)21(28-22)26-17-5-3-2-4-15(17)20(24)30/h2-7,12-13H,8-11H2,1H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyIFVVYANOPWLAHG-UHFFFAOYSA-N
XLogP3.56
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Cep-37440
CID 71721648
Vs-4718
CID 25073775
2-((5-chloro-2-((2-methoxy-4-morpholin-4-ylphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide
CID 9934347
Xmd8-92
CID 46843772
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923
HG-10-102-01
CID 58539301
Jak3-IN-1
CID 92042864
Dclk1-IN-1
CID 134457640
1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 134691741
2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide
CID 25113170
4-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218603
2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218613

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide (CID 90667137) is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide is COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1.
What is the InChIKey of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is IFVVYANOPWLAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-31-19-12-14(29-8-10-32-11-9-29)6-7-18(19)27-22-25-13-16(23)21(28-22)26-17-5-3-2-4-15(17)20(24)30/h2-7,12-13H,8-11H2,1H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 454.92 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 90667137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).