3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide

C23H20ClN7O4 — CID 90331209

IUPAC3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(=O)NOCCO)ccc2C#N)ncc1Cl
InChIInChI=1S/C23H20ClN7O4/c1-2-20(33)27-17-5-3-4-6-18(17)28-21-16(24)13-26-23(30-21)29-19-11-14(7-8-15(19)12-25)22(34)31-35-10-9-32/h2-8,11,13,32H,1,9-10H2,(H,27,33)(H,31,34)(H2,26,28,29,30)
InChIKeySMEKINYTMMOFFB-UHFFFAOYSA-N
MW493.91 g/mol
LogP3.27
Rot. Bonds10

About 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide

3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide (PubChem CID 90331209) has the molecular formula C23H20ClN7O4 and a molecular weight of 493.91 g/mol. Its IUPAC name is 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide
PubChem CID90331209
Molecular FormulaC23H20ClN7O4
Molecular Weight493.91 g/mol
Exact Mass493.13
IUPAC Name3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(=O)NOCCO)ccc2C#N)ncc1Cl
InChIInChI=1S/C23H20ClN7O4/c1-2-20(33)27-17-5-3-4-6-18(17)28-21-16(24)13-26-23(30-21)29-19-11-14(7-8-15(19)12-25)22(34)31-35-10-9-32/h2-8,11,13,32H,1,9-10H2,(H,27,33)(H,31,34)(H2,26,28,29,30)
InChIKeySMEKINYTMMOFFB-UHFFFAOYSA-N
XLogP3.27
TPSA161.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.91
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
CID 90330992
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxyethoxy)cyclohexane-1-carboxamide
CID 90331572
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-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118638698
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide
CID 118147709
N-[2-[[5-chloro-2-[(1-formylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331002
[2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470643
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enamide
CID 118129145
N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide
CID 146246779
2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 159797419
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide?
The IUPAC name of 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide (CID 90331209) is 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(=O)NOCCO)ccc2C#N)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide?
The InChIKey is SMEKINYTMMOFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O4/c1-2-20(33)27-17-5-3-4-6-18(17)28-21-16(24)13-26-23(30-21)29-19-11-14(7-8-15(19)12-25)22(34)31-35-10-9-32/h2-8,11,13,32H,1,9-10H2,(H,27,33)(H,31,34)(H2,26,28,29,30).
What are the key properties of 3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide?
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide has a molecular weight of 493.91 g/mol, XLogP of 3.27, 10 rotatable bonds, 5 hydrogen bond donors, and 9 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-cyano-N-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 90331209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).