(E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

C22H26N8O — CID 132766509

About (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

(E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 132766509) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
• PubChem CID: 132766509
• Molecular Formula: C22H26N8O
• Molecular Weight: 418.51 g/mol
• Exact Mass: 418.22
• IUPAC Name: (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
• SMILES: Cc1cc(C)nc(Nc2nccnc2C2CCCN(C(=O)/C=C/c3ccnn3C)C2)n1
• InChI: InChI=1S/C22H26N8O/c1-15-13-16(2)27-22(26-15)28-21-20(23-10-11-24-21)17-5-4-12-30(14-17)19(31)7-6-18-8-9-25-29(18)3/h6-11,13,17H,4-5,12,14H2,1-3H3,(H,24,26,27,28)/b7-6+
• InChIKey: XYVYCNJNZURTDU-VOTSOKGWSA-N
• XLogP: 2.78
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.51
LogP ≤ 5	2.78
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 (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 132766509) is (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cc1cc(C)nc(Nc2nccnc2C2CCCN(C(=O)/C=C/c3ccnn3C)C2)n1.

What is the InChIKey of (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?

The InChIKey is XYVYCNJNZURTDU-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H26N8O/c1-15-13-16(2)27-22(26-15)28-21-20(23-10-11-24-21)17-5-4-12-30(14-17)19(31)7-6-18-8-9-25-29(18)3/h6-11,13,17H,4-5,12,14H2,1-3H3,(H,24,26,27,28)/b7-6+.

What are the key properties of (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?

(E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 418.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 132766509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).