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

C22H23Cl2FN4O3 — CID 146408183

IUPACN-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCC1Nc1ncc(/C=C(\F)c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C22H23Cl2FN4O3/c1-4-18(30)28-14-6-5-7-15(14)29-22-26-10-12(11-27-22)8-13(25)19-20(23)16(31-2)9-17(32-3)21(19)24/h4,8-11,14-15H,1,5-7H2,2-3H3,(H,28,30)(H,26,27,29)/b13-8-
InChIKeyCNCUDRAUQFPBLA-JYRVWZFOSA-N
MW481.36 g/mol
LogP4.90
Rot. Bonds8

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

N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide (PubChem CID 146408183) has the molecular formula C22H23Cl2FN4O3 and a molecular weight of 481.36 g/mol. Its IUPAC name is N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide
PubChem CID146408183
Molecular FormulaC22H23Cl2FN4O3
Molecular Weight481.36 g/mol
Exact Mass480.11
IUPAC NameN-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCC1Nc1ncc(/C=C(\F)c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C22H23Cl2FN4O3/c1-4-18(30)28-14-6-5-7-15(14)29-22-26-10-12(11-27-22)8-13(25)19-20(23)16(31-2)9-17(32-3)21(19)24/h4,8-11,14-15H,1,5-7H2,2-3H3,(H,28,30)(H,26,27,29)/b13-8-
InChIKeyCNCUDRAUQFPBLA-JYRVWZFOSA-N
XLogP4.90
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 54.90
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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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]cyclopentyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide (CID 146408183) is N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]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]cyclopentyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide is C=CC(=O)NC1CCCC1Nc1ncc(/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]cyclopentyl]prop-2-enamide?
The InChIKey is CNCUDRAUQFPBLA-JYRVWZFOSA-N. The full InChI is InChI=1S/C22H23Cl2FN4O3/c1-4-18(30)28-14-6-5-7-15(14)29-22-26-10-12(11-27-22)8-13(25)19-20(23)16(31-2)9-17(32-3)21(19)24/h4,8-11,14-15H,1,5-7H2,2-3H3,(H,28,30)(H,26,27,29)/b13-8-.
What are the key properties of N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide?
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide has a molecular weight of 481.36 g/mol, XLogP of 4.90, 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)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 146408183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).