(E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

C20H24N8OS — CID 132766671

About (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

(E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 132766671) has the molecular formula C20H24N8OS and a molecular weight of 424.53 g/mol. Its IUPAC name is (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
• PubChem CID: 132766671
• Molecular Formula: C20H24N8OS
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.18
• IUPAC Name: (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
• SMILES: CCc1nnc(Nc2cc(C3CCCN3C(=O)/C=C/c3ccnn3C)nc(C)n2)s1
• InChI: InChI=1S/C20H24N8OS/c1-4-18-25-26-20(30-18)24-17-12-15(22-13(2)23-17)16-6-5-11-28(16)19(29)8-7-14-9-10-21-27(14)3/h7-10,12,16H,4-6,11H2,1-3H3,(H,22,23,24,26)/b8-7+
• InChIKey: SPVXCCKXKGHFSO-BQYQJAHWSA-N
• XLogP: 3.05
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 132766671) is (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is CCc1nnc(Nc2cc(C3CCCN3C(=O)/C=C/c3ccnn3C)nc(C)n2)s1.

What is the InChIKey of (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?

The InChIKey is SPVXCCKXKGHFSO-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H24N8OS/c1-4-18-25-26-20(30-18)24-17-12-15(22-13(2)23-17)16-6-5-11-28(16)19(29)8-7-14-9-10-21-27(14)3/h7-10,12,16H,4-6,11H2,1-3H3,(H,22,23,24,26)/b8-7+.

What are the key properties of (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?

(E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 424.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 132766671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).