N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide

C26H24ClF4N7O2 — CID 141464447

IUPACN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C(F)(F)F)c3)ncc2Cl)c1
InChIInChI=1S/C26H24ClF4N7O2/c1-15(28)24(40)34-18-5-3-4-17(12-18)33-23-21(27)14-32-25(36-23)35-19-6-7-22(20(13-19)26(29,30)31)38-10-8-37(9-11-38)16(2)39/h3-7,12-14H,1,8-11H2,2H3,(H,34,40)(H2,32,33,35,36)
InChIKeyKGYPKYZDDWBUPK-UHFFFAOYSA-N
MW577.97 g/mol
LogP5.73
Rot. Bonds7

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide (PubChem CID 141464447) has the molecular formula C26H24ClF4N7O2 and a molecular weight of 577.97 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
PubChem CID141464447
Molecular FormulaC26H24ClF4N7O2
Molecular Weight577.97 g/mol
Exact Mass577.16
IUPAC NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C(F)(F)F)c3)ncc2Cl)c1
InChIInChI=1S/C26H24ClF4N7O2/c1-15(28)24(40)34-18-5-3-4-17(12-18)33-23-21(27)14-32-25(36-23)35-19-6-7-22(20(13-19)26(29,30)31)38-10-8-37(9-11-38)16(2)39/h3-7,12-14H,1,8-11H2,2H3,(H,34,40)(H2,32,33,35,36)
InChIKeyKGYPKYZDDWBUPK-UHFFFAOYSA-N
XLogP5.73
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.97
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide (CID 141464447) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C(F)(F)F)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The InChIKey is KGYPKYZDDWBUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF4N7O2/c1-15(28)24(40)34-18-5-3-4-17(12-18)33-23-21(27)14-32-25(36-23)35-19-6-7-22(20(13-19)26(29,30)31)38-10-8-37(9-11-38)16(2)39/h3-7,12-14H,1,8-11H2,2H3,(H,34,40)(H2,32,33,35,36).
What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide?
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 577.97 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 141464447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).