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

C23H27N7O — CID 132766486

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

(E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 132766486) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 132766486
• Molecular Formula: C23H27N7O
• Molecular Weight: 417.52 g/mol
• Exact Mass: 417.23
• IUPAC Name: (E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1cccnc1Nc1cc(CC2CCCN(C(=O)/C=C/c3cnn(C)c3)C2)ncn1
• InChI: InChI=1S/C23H27N7O/c1-17-5-3-9-24-23(17)28-21-12-20(25-16-26-21)11-18-6-4-10-30(15-18)22(31)8-7-19-13-27-29(2)14-19/h3,5,7-9,12-14,16,18H,4,6,10-11,15H2,1-2H3,(H,24,25,26,28)/b8-7+
• InChIKey: UNPWGTPXTKMJGX-BQYQJAHWSA-N
• XLogP: 3.15
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.52
LogP ≤ 5	3.15
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-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 132766486) is (E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one is Cc1cccnc1Nc1cc(CC2CCCN(C(=O)/C=C/c3cnn(C)c3)C2)ncn1.

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

The InChIKey is UNPWGTPXTKMJGX-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H27N7O/c1-17-5-3-9-24-23(17)28-21-12-20(25-16-26-21)11-18-6-4-10-30(15-18)22(31)8-7-19-13-27-29(2)14-19/h3,5,7-9,12-14,16,18H,4,6,10-11,15H2,1-2H3,(H,24,25,26,28)/b8-7+.

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

(E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 417.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 132766486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).