1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C18H20N6OS2 — CID 122470533

About 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122470533) has the molecular formula C18H20N6OS2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 122470533
• Molecular Formula: C18H20N6OS2
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.11
• IUPAC Name: 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cc(C)ns3)nc3sccc23)C1
• InChI: InChI=1S/C18H20N6OS2/c1-3-15(25)24-7-4-5-12(10-24)19-16-13-6-8-26-17(13)22-18(21-16)20-14-9-11(2)23-27-14/h3,6,8-9,12H,1,4-5,7,10H2,2H3,(H2,19,20,21,22)/t12-/m1/s1
• InChIKey: HWFKPJWBQHLDKI-GFCCVEGCSA-N
• XLogP: 3.79
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 122470533) is 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cc(C)ns3)nc3sccc23)C1.

What is the InChIKey of 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is HWFKPJWBQHLDKI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N6OS2/c1-3-15(25)24-7-4-5-12(10-24)19-16-13-6-8-26-17(13)22-18(21-16)20-14-9-11(2)23-27-14/h3,6,8-9,12H,1,4-5,7,10H2,2H3,(H2,19,20,21,22)/t12-/m1/s1.

What are the key properties of 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 400.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122470533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).