5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide

C24H27F2N5O3S — CID 68739616

About 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide (PubChem CID 68739616) has the molecular formula C24H27F2N5O3S and a molecular weight of 503.58 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide
• PubChem CID: 68739616
• Molecular Formula: C24H27F2N5O3S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.18
• IUPAC Name: 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide
• SMILES: CC(O)Cc1ccc(-c2cc(C(N)=O)c(Nc3ccnc(CN4CCOCC4CF)n3)s2)c(F)c1
• InChI: InChI=1S/C24H27F2N5O3S/c1-14(32)8-15-2-3-17(19(26)9-15)20-10-18(23(27)33)24(35-20)30-21-4-5-28-22(29-21)12-31-6-7-34-13-16(31)11-25/h2-5,9-10,14,16,32H,6-8,11-13H2,1H3,(H2,27,33)(H,28,29,30)
• InChIKey: ZGXMBFYPPQLBER-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide (CID 68739616) is 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide is CC(O)Cc1ccc(-c2cc(C(N)=O)c(Nc3ccnc(CN4CCOCC4CF)n3)s2)c(F)c1.

What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide?

The InChIKey is ZGXMBFYPPQLBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O3S/c1-14(32)8-15-2-3-17(19(26)9-15)20-10-18(23(27)33)24(35-20)30-21-4-5-28-22(29-21)12-31-6-7-34-13-16(31)11-25/h2-5,9-10,14,16,32H,6-8,11-13H2,1H3,(H2,27,33)(H,28,29,30).

What are the key properties of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide?

5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 68739616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).