N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide

C21H20F3N5O4S — CID 87366323

IUPACN-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(Nc2nccc(-c3sc(NC(=O)C(F)(F)F)nc3C3CC3)n2)cc(OC)c1OC
InChIInChI=1S/C21H20F3N5O4S/c1-31-13-8-11(9-14(32-2)16(13)33-3)26-19-25-7-6-12(27-19)17-15(10-4-5-10)28-20(34-17)29-18(30)21(22,23)24/h6-10H,4-5H2,1-3H3,(H,25,26,27)(H,28,29,30)
InChIKeyCAONCJBFWDPPJV-UHFFFAOYSA-N
MW495.48 g/mol
LogP4.75
Rot. Bonds8

About N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide

N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 87366323) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
PubChem CID87366323
Molecular FormulaC21H20F3N5O4S
Molecular Weight495.48 g/mol
Exact Mass495.12
IUPAC NameN-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(Nc2nccc(-c3sc(NC(=O)C(F)(F)F)nc3C3CC3)n2)cc(OC)c1OC
InChIInChI=1S/C21H20F3N5O4S/c1-31-13-8-11(9-14(32-2)16(13)33-3)26-19-25-7-6-12(27-19)17-15(10-4-5-10)28-20(34-17)29-18(30)21(22,23)24/h6-10H,4-5H2,1-3H3,(H,25,26,27)(H,28,29,30)
InChIKeyCAONCJBFWDPPJV-UHFFFAOYSA-N
XLogP4.75
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide 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 N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide (CID 87366323) is N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide is COc1cc(Nc2nccc(-c3sc(NC(=O)C(F)(F)F)nc3C3CC3)n2)cc(OC)c1OC.
What is the InChIKey of N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CAONCJBFWDPPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/c1-31-13-8-11(9-14(32-2)16(13)33-3)26-19-25-7-6-12(27-19)17-15(10-4-5-10)28-20(34-17)29-18(30)21(22,23)24/h6-10H,4-5H2,1-3H3,(H,25,26,27)(H,28,29,30).
What are the key properties of N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 495.48 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87366323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).