[4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid

C25H27F3N6O4S — CID 174729886

About [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid

[4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid (PubChem CID 174729886) has the molecular formula C25H27F3N6O4S and a molecular weight of 564.59 g/mol. Its IUPAC name is [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid.

Molecular Properties

• Compound Name: [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid
• PubChem CID: 174729886
• Molecular Formula: C25H27F3N6O4S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.18
• IUPAC Name: [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid
• SMILES: COc1ccc(-c2cc3c(Nc4cc(C(F)(F)F)c(NC(C)(C)C)cn4)c(CO)cnc3s2)cn1.NC(=O)O
• InChI: InChI=1S/C24H24F3N5O2S.CH3NO2/c1-23(2,3)32-17-11-28-19(8-16(17)24(25,26)27)31-21-14(12-33)10-30-22-15(21)7-18(35-22)13-5-6-20(34-4)29-9-13;2-1(3)4/h5-11,32-33H,12H2,1-4H3,(H,28,30,31);2H2,(H,3,4)
• InChIKey: MWJAYGPJYVJSRH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 155.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid?

The IUPAC name of [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid (CID 174729886) is [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid.

What is the SMILES notation for [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid?

The canonical SMILES for [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid is COc1ccc(-c2cc3c(Nc4cc(C(F)(F)F)c(NC(C)(C)C)cn4)c(CO)cnc3s2)cn1.NC(=O)O.

What is the InChIKey of [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid?

The InChIKey is MWJAYGPJYVJSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S.CH3NO2/c1-23(2,3)32-17-11-28-19(8-16(17)24(25,26)27)31-21-14(12-33)10-30-22-15(21)7-18(35-22)13-5-6-20(34-4)29-9-13;2-1(3)4/h5-11,32-33H,12H2,1-4H3,(H,28,30,31);2H2,(H,3,4).

What are the key properties of [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid?

[4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid has a molecular weight of 564.59 g/mol, XLogP of 5.85, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(tert-butylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-(6-methoxy-3-pyridinyl)thieno[2,3-b]pyridin-5-yl]methanol;carbamic acid is sourced from PubChem (CID 174729886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).