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

C17H17F3N6OS — CID 59374501

IUPAC2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1ccnc(-c2ccc3nc(N)sc3c2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H17F3N6OS/c1-16(2,14(27)23-8-17(18,19)20)26-12-5-6-22-13(25-12)9-3-4-10-11(7-9)28-15(21)24-10/h3-7H,8H2,1-2H3,(H2,21,24)(H,23,27)(H,22,25,26)
InChIKeyXXGLOKDMWVPKMB-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.20
Rot. Bonds5

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

2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 59374501) has the molecular formula C17H17F3N6OS and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID59374501
Molecular FormulaC17H17F3N6OS
Molecular Weight410.43 g/mol
Exact Mass410.11
IUPAC Name2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1ccnc(-c2ccc3nc(N)sc3c2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H17F3N6OS/c1-16(2,14(27)23-8-17(18,19)20)26-12-5-6-22-13(25-12)9-3-4-10-11(7-9)28-15(21)24-10/h3-7H,8H2,1-2H3,(H2,21,24)(H,23,27)(H,22,25,26)
InChIKeyXXGLOKDMWVPKMB-UHFFFAOYSA-N
XLogP3.20
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 59374501) is 2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-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)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is CC(C)(Nc1ccnc(-c2ccc3nc(N)sc3c2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is XXGLOKDMWVPKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6OS/c1-16(2,14(27)23-8-17(18,19)20)26-12-5-6-22-13(25-12)9-3-4-10-11(7-9)28-15(21)24-10/h3-7H,8H2,1-2H3,(H2,21,24)(H,23,27)(H,22,25,26).
What are the key properties of 2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 410.43 g/mol, XLogP of 3.20, 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)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 59374501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).