N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide

C25H23Cl2FN4O4 — CID 146408131

IUPACN-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(C)c1Nc1ncc(/C=C(\F)c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C25H23Cl2FN4O4/c1-6-20(33)31-16-7-8-17(34-3)13(2)24(16)32-25-29-11-14(12-30-25)9-15(28)21-22(26)18(35-4)10-19(36-5)23(21)27/h6-12H,1H2,2-5H3,(H,31,33)(H,29,30,32)/b15-9-
InChIKeyNCTUSZXQYRLVRV-DHDCSXOGSA-N
MW533.39 g/mol
LogP6.45
Rot. Bonds9

About N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide

N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide (PubChem CID 146408131) has the molecular formula C25H23Cl2FN4O4 and a molecular weight of 533.39 g/mol. Its IUPAC name is N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide
PubChem CID146408131
Molecular FormulaC25H23Cl2FN4O4
Molecular Weight533.39 g/mol
Exact Mass532.11
IUPAC NameN-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(C)c1Nc1ncc(/C=C(\F)c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C25H23Cl2FN4O4/c1-6-20(33)31-16-7-8-17(34-3)13(2)24(16)32-25-29-11-14(12-30-25)9-15(28)21-22(26)18(35-4)10-19(36-5)23(21)27/h6-12H,1H2,2-5H3,(H,31,33)(H,29,30,32)/b15-9-
InChIKeyNCTUSZXQYRLVRV-DHDCSXOGSA-N
XLogP6.45
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.39
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 142350992
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide
CID 146408183
5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-amine
CID 139514502
4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide
CID 134457577
5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine
CID 139514559
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
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-(2-ethylsulfanylethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 139395556
4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
CID 134457566
tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate
CID 158527716
tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate
CID 139514557

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide?
The IUPAC name of 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) is N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(C)c1Nc1ncc(/C=C(\F)c2c(Cl)c(OC)cc(OC)c2Cl)cn1.
What is the InChIKey of N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide?
The InChIKey is NCTUSZXQYRLVRV-DHDCSXOGSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O4/c1-6-20(33)31-16-7-8-17(34-3)13(2)24(16)32-25-29-11-14(12-30-25)9-15(28)21-22(26)18(35-4)10-19(36-5)23(21)27/h6-12H,1H2,2-5H3,(H,31,33)(H,29,30,32)/b15-9-.
What are the key properties of N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide?
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide has a molecular weight of 533.39 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 146408131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).