N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide

C18H18F3N5O3S — CID 58413361

About N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413361) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 58413361
• Molecular Formula: C18H18F3N5O3S
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.11
• IUPAC Name: N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCO)sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c12
• InChI: InChI=1S/C18H18F3N5O3S/c1-9-12-14(24-8-25-17(12)30-13(9)15(28)22-6-7-27)26-11-4-3-5-23-16(11)29-10(2)18(19,20)21/h3-5,8,10,27H,6-7H2,1-2H3,(H,22,28)(H,24,25,26)
• InChIKey: IORQBDZGFSQBOC-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 109.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 58413361) is N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCO)sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c12.

What is the InChIKey of N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is IORQBDZGFSQBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-9-12-14(24-8-25-17(12)30-13(9)15(28)22-6-7-27)26-11-4-3-5-23-16(11)29-10(2)18(19,20)21/h3-5,8,10,27H,6-7H2,1-2H3,(H,22,28)(H,24,25,26).

What are the key properties of N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).