4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile

C23H25FN8O2S — CID 121408837

About 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile

4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile (PubChem CID 121408837) has the molecular formula C23H25FN8O2S and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile
• PubChem CID: 121408837
• Molecular Formula: C23H25FN8O2S
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.18
• IUPAC Name: 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile
• SMILES: Cn1cc(Nc2ncc(F)c(-c3cc4c(s3)C(C)(C)N(CCN3CCOCC3)C4=O)n2)c(C#N)n1
• InChI: InChI=1S/C23H25FN8O2S/c1-23(2)20-14(21(33)32(23)5-4-31-6-8-34-9-7-31)10-18(35-20)19-15(24)12-26-22(28-19)27-17-13-30(3)29-16(17)11-25/h10,12-13H,4-9H2,1-3H3,(H,26,27,28)
• InChIKey: WCZZNPBMAJYZMZ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 112.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile?

The IUPAC name of 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile (CID 121408837) is 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile?

The canonical SMILES for 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile is Cn1cc(Nc2ncc(F)c(-c3cc4c(s3)C(C)(C)N(CCN3CCOCC3)C4=O)n2)c(C#N)n1.

What is the InChIKey of 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile?

The InChIKey is WCZZNPBMAJYZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2S/c1-23(2)20-14(21(33)32(23)5-4-31-6-8-34-9-7-31)10-18(35-20)19-15(24)12-26-22(28-19)27-17-13-30(3)29-16(17)11-25/h10,12-13H,4-9H2,1-3H3,(H,26,27,28).

What are the key properties of 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile?

4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile has a molecular weight of 496.57 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 121408837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).