3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane

C21H25F2N5OS — CID 144719986

About 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane

3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane (PubChem CID 144719986) has the molecular formula C21H25F2N5OS and a molecular weight of 433.53 g/mol. Its IUPAC name is 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane.

Molecular Properties

• Compound Name: 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane
• PubChem CID: 144719986
• Molecular Formula: C21H25F2N5OS
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.17
• IUPAC Name: 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane
• SMILES: CC.Cc1c(F)cc(C(=O)N(C)c2nc(-c3cc(NC(C)C)ncn3)cs2)cc1F
• InChI: InChI=1S/C19H19F2N5OS.C2H6/c1-10(2)24-17-7-15(22-9-23-17)16-8-28-19(25-16)26(4)18(27)12-5-13(20)11(3)14(21)6-12;1-2/h5-10H,1-4H3,(H,22,23,24);1-2H3
• InChIKey: JIYTZVASRACTEQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane?

The IUPAC name of 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane (CID 144719986) is 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane.

What is the SMILES notation for 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane?

The canonical SMILES for 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane is CC.Cc1c(F)cc(C(=O)N(C)c2nc(-c3cc(NC(C)C)ncn3)cs2)cc1F.

What is the InChIKey of 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane?

The InChIKey is JIYTZVASRACTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5OS.C2H6/c1-10(2)24-17-7-15(22-9-23-17)16-8-28-19(25-16)26(4)18(27)12-5-13(20)11(3)14(21)6-12;1-2/h5-10H,1-4H3,(H,22,23,24);1-2H3.

What are the key properties of 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane?

3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane has a molecular weight of 433.53 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane is sourced from PubChem (CID 144719986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).