2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C17H16F4N6OS — CID 25157300

IUPAC2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1nc(-c2ccc3nc(N)sc3c2)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H16F4N6OS/c1-16(2,14(28)24-7-17(19,20)21)27-13-9(18)6-23-12(26-13)8-3-4-10-11(5-8)29-15(22)25-10/h3-6H,7H2,1-2H3,(H2,22,25)(H,24,28)(H,23,26,27)
InChIKeyLUDSNLOIPZECEX-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.34
Rot. Bonds5

About 2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 25157300) has the molecular formula C17H16F4N6OS and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID25157300
Molecular FormulaC17H16F4N6OS
Molecular Weight428.42 g/mol
Exact Mass428.10
IUPAC Name2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1nc(-c2ccc3nc(N)sc3c2)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H16F4N6OS/c1-16(2,14(28)24-7-17(19,20)21)27-13-9(18)6-23-12(26-13)8-3-4-10-11(5-8)29-15(22)25-10/h3-6H,7H2,1-2H3,(H2,22,25)(H,24,28)(H,23,26,27)
InChIKeyLUDSNLOIPZECEX-UHFFFAOYSA-N
XLogP3.34
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 59374501
2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 25157301
(2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160817471
(5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
CID 159513942
2-amino-N-(2,2-dimethylbutyl)-1,3-benzothiazole-6-carboxamide
CID 103461431
2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 106276484
6-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 122184482
(2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide
CID 162552044
2-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide
CID 65349632
2-amino-N-(4-fluorophenyl)-N-methyl-1,3-benzothiazole-6-carboxamide
CID 65349019
[5-(2-amino-1,3-benzothiazol-6-yl)-3-pyridinyl]methylcarbamic acid
CID 87562851
N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide
CID 178113671

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 25157300) is 2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is CC(C)(Nc1nc(-c2ccc3nc(N)sc3c2)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is LUDSNLOIPZECEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N6OS/c1-16(2,14(28)24-7-17(19,20)21)27-13-9(18)6-23-12(26-13)8-3-4-10-11(5-8)29-15(22)25-10/h3-6H,7H2,1-2H3,(H2,22,25)(H,24,28)(H,23,26,27).
What are the key properties of 2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 428.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 25157300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).