(2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

C18H23F3N6OS — CID 160817471

IUPAC(2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
SMILESCC(C)[C@@H](Nc1ccnc(-c2ccc3nc(N)sc3c2)n1)C(=O)NCC(F)(F)F.[H][H].[H][H]
InChIInChI=1S/C18H19F3N6OS.2H2/c1-9(2)14(16(28)24-8-18(19,20)21)26-13-5-6-23-15(27-13)10-3-4-11-12(7-10)29-17(22)25-11;;/h3-7,9,14H,8H2,1-2H3,(H2,22,25)(H,24,28)(H,23,26,27);2*1H/t14-;;/m1../s1
InChIKeySFBZCEUXEVUGCW-FMOMHUKBSA-N
MW428.48 g/mol
LogP3.94
Rot. Bonds6

About (2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

(2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (PubChem CID 160817471) has the molecular formula C18H23F3N6OS and a molecular weight of 428.48 g/mol. Its IUPAC name is (2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
PubChem CID160817471
Molecular FormulaC18H23F3N6OS
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC Name(2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
SMILESCC(C)[C@@H](Nc1ccnc(-c2ccc3nc(N)sc3c2)n1)C(=O)NCC(F)(F)F.[H][H].[H][H]
InChIInChI=1S/C18H19F3N6OS.2H2/c1-9(2)14(16(28)24-8-18(19,20)21)26-13-5-6-23-15(27-13)10-3-4-11-12(7-10)29-17(22)25-11;;/h3-7,9,14H,8H2,1-2H3,(H2,22,25)(H,24,28)(H,23,26,27);2*1H/t14-;;/m1../s1
InChIKeySFBZCEUXEVUGCW-FMOMHUKBSA-N
XLogP3.94
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen with MolForge

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Related Compounds

(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 59374440
2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 59374501
(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
(2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59374463
(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 162100090
(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 157277936
2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 25157300
6-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 122184482
4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen
CID 159756106
2-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide
CID 65349632
5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one
CID 147977603
N-cyclopropyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen
CID 160969090

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
The IUPAC name of (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) is (2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.
What is the SMILES notation for (2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
The canonical SMILES for (2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is CC(C)[C@@H](Nc1ccnc(-c2ccc3nc(N)sc3c2)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].
What is the InChIKey of (2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
The InChIKey is SFBZCEUXEVUGCW-FMOMHUKBSA-N. The full InChI is InChI=1S/C18H19F3N6OS.2H2/c1-9(2)14(16(28)24-8-18(19,20)21)26-13-5-6-23-15(27-13)10-3-4-11-12(7-10)29-17(22)25-11;;/h3-7,9,14H,8H2,1-2H3,(H2,22,25)(H,24,28)(H,23,26,27);2*1H/t14-;;/m1../s1.
What are the key properties of (2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
(2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen has a molecular weight of 428.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is sourced from PubChem (CID 160817471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).