(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C22H24N6OS — CID 132766568

About (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 132766568) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 132766568
• Molecular Formula: C22H24N6OS
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.17
• IUPAC Name: (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1nc(/C=C/C(=O)N2CCCC(Cc3cc(Nc4ccccn4)ncn3)C2)cs1
• InChI: InChI=1S/C22H24N6OS/c1-16-26-18(14-30-16)7-8-22(29)28-10-4-5-17(13-28)11-19-12-21(25-15-24-19)27-20-6-2-3-9-23-20/h2-3,6-9,12,14-15,17H,4-5,10-11,13H2,1H3,(H,23,24,25,27)/b8-7+
• InChIKey: NHANIXYAUVOILK-BQYQJAHWSA-N
• XLogP: 3.87
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 132766568) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one is Cc1nc(/C=C/C(=O)N2CCCC(Cc3cc(Nc4ccccn4)ncn3)C2)cs1.

What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is NHANIXYAUVOILK-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-16-26-18(14-30-16)7-8-22(29)28-10-4-5-17(13-28)11-19-12-21(25-15-24-19)27-20-6-2-3-9-23-20/h2-3,6-9,12,14-15,17H,4-5,10-11,13H2,1H3,(H,23,24,25,27)/b8-7+.

What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 420.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 132766568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).