N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C27H27F3N6O5 — CID 57335537

IUPACN-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H27F3N6O5/c1-3-23(38)32-17-5-4-6-19(13-17)41-25-20(27(28,29)30)15-31-26(34-25)33-21-8-7-18(14-22(21)40-2)35-9-11-36(12-10-35)24(39)16-37/h3-8,13-15,37H,1,9-12,16H2,2H3,(H,32,38)(H,31,33,34)
InChIKeyWKEXNNJACJTUAS-UHFFFAOYSA-N
MW572.54 g/mol
LogP3.81
Rot. Bonds9

About N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 57335537) has the molecular formula C27H27F3N6O5 and a molecular weight of 572.54 g/mol. Its IUPAC name is N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID57335537
Molecular FormulaC27H27F3N6O5
Molecular Weight572.54 g/mol
Exact Mass572.20
IUPAC NameN-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H27F3N6O5/c1-3-23(38)32-17-5-4-6-19(13-17)41-25-20(27(28,29)30)15-31-26(34-25)33-21-8-7-18(14-22(21)40-2)35-9-11-36(12-10-35)24(39)16-37/h3-8,13-15,37H,1,9-12,16H2,2H3,(H,32,38)(H,31,33,34)
InChIKeyWKEXNNJACJTUAS-UHFFFAOYSA-N
XLogP3.81
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 57335537) is N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is WKEXNNJACJTUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O5/c1-3-23(38)32-17-5-4-6-19(13-17)41-25-20(27(28,29)30)15-31-26(34-25)33-21-8-7-18(14-22(21)40-2)35-9-11-36(12-10-35)24(39)16-37/h3-8,13-15,37H,1,9-12,16H2,2H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 572.54 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 57335537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).