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

C21H24N6OS2 — CID 171147322

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

1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 171147322) has the molecular formula C21H24N6OS2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
• PubChem CID: 171147322
• Molecular Formula: C21H24N6OS2
• Molecular Weight: 440.60 g/mol
• Exact Mass: 440.15
• IUPAC Name: 1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
• SMILES: Cc1cc(Nc2nc(C)cs2)nc(C2CCCCN2C(=O)C=Cc2csc(C)n2)n1
• InChI: InChI=1S/C21H24N6OS2/c1-13-10-18(26-21-23-14(2)11-30-21)25-20(22-13)17-6-4-5-9-27(17)19(28)8-7-16-12-29-15(3)24-16/h7-8,10-12,17H,4-6,9H2,1-3H3,(H,22,23,25,26)
• InChIKey: DRALTSGWBKUVFQ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
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-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?

The IUPAC name of 1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 171147322) is 1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

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

The canonical SMILES for 1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is Cc1cc(Nc2nc(C)cs2)nc(C2CCCCN2C(=O)C=Cc2csc(C)n2)n1.

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

The InChIKey is DRALTSGWBKUVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS2/c1-13-10-18(26-21-23-14(2)11-30-21)25-20(22-13)17-6-4-5-9-27(17)19(28)8-7-16-12-29-15(3)24-16/h7-8,10-12,17H,4-6,9H2,1-3H3,(H,22,23,25,26).

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

1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 440.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 171147322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).