N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

C24H21Cl2FN4O3 — CID 142350992

IUPACN-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncc(/C(F)=C/c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C24H21Cl2FN4O3/c1-5-20(32)30-17-8-6-7-13(2)23(17)31-24-28-11-14(12-29-24)16(27)9-15-21(25)18(33-3)10-19(34-4)22(15)26/h5-12H,1H2,2-4H3,(H,30,32)(H,28,29,31)/b16-9-
InChIKeyWHKAFHKJXQQVTL-SXGWCWSVSA-N
MW503.36 g/mol
LogP6.44
Rot. Bonds8

About N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 142350992) has the molecular formula C24H21Cl2FN4O3 and a molecular weight of 503.36 g/mol. Its IUPAC name is N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
PubChem CID142350992
Molecular FormulaC24H21Cl2FN4O3
Molecular Weight503.36 g/mol
Exact Mass502.10
IUPAC NameN-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncc(/C(F)=C/c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C24H21Cl2FN4O3/c1-5-20(32)30-17-8-6-7-13(2)23(17)31-24-28-11-14(12-29-24)16(27)9-15-21(25)18(33-3)10-19(34-4)22(15)26/h5-12H,1H2,2-4H3,(H,30,32)(H,28,29,31)/b16-9-
InChIKeyWHKAFHKJXQQVTL-SXGWCWSVSA-N
XLogP6.44
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.36
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide
CID 146408131
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 135181077
1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one
CID 161445035
N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 151893556
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-ethylsulfanylethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 139395556
5-[(Z)-2-(2,6-dichloro-3-ethoxy-5-methoxyphenyl)-1-fluoroethenyl]-N-(2-methylphenyl)pyridin-2-amine
CID 155441905
N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
CID 134457625
N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide
CID 137289318
N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
CID 152954744
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 135180320
N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 142381493

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (CID 142350992) is N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1ncc(/C(F)=C/c2c(Cl)c(OC)cc(OC)c2Cl)cn1.
What is the InChIKey of N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The InChIKey is WHKAFHKJXQQVTL-SXGWCWSVSA-N. The full InChI is InChI=1S/C24H21Cl2FN4O3/c1-5-20(32)30-17-8-6-7-13(2)23(17)31-24-28-11-14(12-29-24)16(27)9-15-21(25)18(33-3)10-19(34-4)22(15)26/h5-12H,1H2,2-4H3,(H,30,32)(H,28,29,31)/b16-9-.
What are the key properties of N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 503.36 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 142350992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).