4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C25H23ClF3N7O2 — CID 86713601

IUPAC4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1ncc(Cl)c(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C25H23ClF3N7O2/c1-2-21(37)32-19-8-3-4-9-20(19)33-23-30-15-18(26)22(34-23)35-10-12-36(13-11-35)24(38)31-17-7-5-6-16(14-17)25(27,28)29/h2-9,14-15H,1,10-13H2,(H,31,38)(H,32,37)(H,30,33,34)
InChIKeyIXOYJOXOYULUSR-UHFFFAOYSA-N
MW545.95 g/mol
LogP5.37
Rot. Bonds6

About 4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 86713601) has the molecular formula C25H23ClF3N7O2 and a molecular weight of 545.95 g/mol. Its IUPAC name is 4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID86713601
Molecular FormulaC25H23ClF3N7O2
Molecular Weight545.95 g/mol
Exact Mass545.16
IUPAC Name4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1ncc(Cl)c(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C25H23ClF3N7O2/c1-2-21(37)32-19-8-3-4-9-20(19)33-23-30-15-18(26)22(34-23)35-10-12-36(13-11-35)24(38)31-17-7-5-6-16(14-17)25(27,28)29/h2-9,14-15H,1,10-13H2,(H,31,38)(H,32,37)(H,30,33,34)
InChIKeyIXOYJOXOYULUSR-UHFFFAOYSA-N
XLogP5.37
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.95
LogP ≤ 55.37
H-Bond Donors ≤ 53
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 4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 86713601) is 4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is C=CC(=O)Nc1ccccc1Nc1ncc(Cl)c(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is IXOYJOXOYULUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N7O2/c1-2-21(37)32-19-8-3-4-9-20(19)33-23-30-15-18(26)22(34-23)35-10-12-36(13-11-35)24(38)31-17-7-5-6-16(14-17)25(27,28)29/h2-9,14-15H,1,10-13H2,(H,31,38)(H,32,37)(H,30,33,34).
What are the key properties of 4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 545.95 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 86713601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).