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

C23H28N8O — CID 132766834

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

(E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 132766834) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
• PubChem CID: 132766834
• Molecular Formula: C23H28N8O
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.24
• IUPAC Name: (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
• SMILES: Cc1cc(C)nc(Nc2cc(CC3CCCN(C(=O)/C=C/c4ccnn4C)C3)ncn2)n1
• InChI: InChI=1S/C23H28N8O/c1-16-11-17(2)28-23(27-16)29-21-13-19(24-15-25-21)12-18-5-4-10-31(14-18)22(32)7-6-20-8-9-26-30(20)3/h6-9,11,13,15,18H,4-5,10,12,14H2,1-3H3,(H,24,25,27,28,29)/b7-6+
• InChIKey: VZERFFJRCPRKQU-VOTSOKGWSA-N
• XLogP: 2.86
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	2.86
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-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 132766834) is (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cc1cc(C)nc(Nc2cc(CC3CCCN(C(=O)/C=C/c4ccnn4C)C3)ncn2)n1.

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

The InChIKey is VZERFFJRCPRKQU-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H28N8O/c1-16-11-17(2)28-23(27-16)29-21-13-19(24-15-25-21)12-18-5-4-10-31(14-18)22(32)7-6-20-8-9-26-30(20)3/h6-9,11,13,15,18H,4-5,10,12,14H2,1-3H3,(H,24,25,27,28,29)/b7-6+.

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

(E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 432.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 132766834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).