6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide

C20H19ClF2N6OS — CID 129090910

IUPAC6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide
SMILESC/C=C/C(F)(F)c1ccc(Nc2ncc(C(C)NC(=O)c3ncnc(N)c3Cl)s2)cc1
InChIInChI=1S/C20H19ClF2N6OS/c1-3-8-20(22,23)12-4-6-13(7-5-12)29-19-25-9-14(31-19)11(2)28-18(30)16-15(21)17(24)27-10-26-16/h3-11H,1-2H3,(H,25,29)(H,28,30)(H2,24,26,27)/b8-3+
InChIKeyWUTPGFYRHQZXMB-FPYGCLRLSA-N
MW464.93 g/mol
LogP5.07
Rot. Bonds7

About 6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide

6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide (PubChem CID 129090910) has the molecular formula C20H19ClF2N6OS and a molecular weight of 464.93 g/mol. Its IUPAC name is 6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide
PubChem CID129090910
Molecular FormulaC20H19ClF2N6OS
Molecular Weight464.93 g/mol
Exact Mass464.10
IUPAC Name6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide
SMILESC/C=C/C(F)(F)c1ccc(Nc2ncc(C(C)NC(=O)c3ncnc(N)c3Cl)s2)cc1
InChIInChI=1S/C20H19ClF2N6OS/c1-3-8-20(22,23)12-4-6-13(7-5-12)29-19-25-9-14(31-19)11(2)28-18(30)16-15(21)17(24)27-10-26-16/h3-11H,1-2H3,(H,25,29)(H,28,30)(H2,24,26,27)/b8-3+
InChIKeyWUTPGFYRHQZXMB-FPYGCLRLSA-N
XLogP5.07
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide (CID 129090910) is 6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide is C/C=C/C(F)(F)c1ccc(Nc2ncc(C(C)NC(=O)c3ncnc(N)c3Cl)s2)cc1.
What is the InChIKey of 6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide?
The InChIKey is WUTPGFYRHQZXMB-FPYGCLRLSA-N. The full InChI is InChI=1S/C20H19ClF2N6OS/c1-3-8-20(22,23)12-4-6-13(7-5-12)29-19-25-9-14(31-19)11(2)28-18(30)16-15(21)17(24)27-10-26-16/h3-11H,1-2H3,(H,25,29)(H,28,30)(H2,24,26,27)/b8-3+.
What are the key properties of 6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide?
6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide has a molecular weight of 464.93 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-N-[1-[2-[4-[(E)-1,1-difluorobut-2-enyl]anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 129090910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).