3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide

C22H21ClN6O2 — CID 90330992

IUPAC3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(N)=O)ccc2CC)ncc1Cl
InChIInChI=1S/C22H21ClN6O2/c1-3-13-9-10-14(20(24)31)11-18(13)28-22-25-12-15(23)21(29-22)27-17-8-6-5-7-16(17)26-19(30)4-2/h4-12H,2-3H2,1H3,(H2,24,31)(H,26,30)(H2,25,27,28,29)
InChIKeyCUAWXRHWQWQWTF-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.40
Rot. Bonds8

About 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide

3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide (PubChem CID 90330992) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
PubChem CID90330992
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(N)=O)ccc2CC)ncc1Cl
InChIInChI=1S/C22H21ClN6O2/c1-3-13-9-10-14(20(24)31)11-18(13)28-22-25-12-15(23)21(29-22)27-17-8-6-5-7-16(17)26-19(30)4-2/h4-12H,2-3H2,1H3,(H2,24,31)(H,26,30)(H2,25,27,28,29)
InChIKeyCUAWXRHWQWQWTF-UHFFFAOYSA-N
XLogP4.40
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide
CID 90331209
3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
CID 90331101
3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 158185750
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162575974
N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118638698
N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 90331344
N-[2-[[5-chloro-2-[(1-formylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331002
[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470478
4-methyl-3-[[5-methyl-4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 90337576
3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
CID 126549387
N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoethyl]anilino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 151677735

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide?
The IUPAC name of 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide (CID 90330992) is 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(N)=O)ccc2CC)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide?
The InChIKey is CUAWXRHWQWQWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-3-13-9-10-14(20(24)31)11-18(13)28-22-25-12-15(23)21(29-22)27-17-8-6-5-7-16(17)26-19(30)4-2/h4-12H,2-3H2,1H3,(H2,24,31)(H,26,30)(H2,25,27,28,29).
What are the key properties of 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide?
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide has a molecular weight of 436.90 g/mol, XLogP of 4.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide is sourced from PubChem (CID 90330992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).