1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one

C23H28N9O2+ — CID 163707210

About 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one

1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one (PubChem CID 163707210) has the molecular formula C23H28N9O2+ and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one
• PubChem CID: 163707210
• Molecular Formula: C23H28N9O2+
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.24
• IUPAC Name: 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)[N+]1(C)CCC(Oc2nc(Nc3cnn(C)c3)nc3[nH]cc(-c4cnn(C)c4)c23)CC1
• InChI: InChI=1S/C23H28N9O2/c1-5-19(33)32(4)8-6-17(7-9-32)34-22-20-18(15-10-25-30(2)13-15)12-24-21(20)28-23(29-22)27-16-11-26-31(3)14-16/h5,10-14,17H,1,6-9H2,2-4H3,(H2,24,27,28,29)/q+1
• InChIKey: PFOPLRFXMMQPSE-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one (CID 163707210) is 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one is C=CC(=O)[N+]1(C)CCC(Oc2nc(Nc3cnn(C)c3)nc3[nH]cc(-c4cnn(C)c4)c23)CC1.

What is the InChIKey of 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one?

The InChIKey is PFOPLRFXMMQPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N9O2/c1-5-19(33)32(4)8-6-17(7-9-32)34-22-20-18(15-10-25-30(2)13-15)12-24-21(20)28-23(29-22)27-16-11-26-31(3)14-16/h5,10-14,17H,1,6-9H2,2-4H3,(H2,24,27,28,29)/q+1.

What are the key properties of 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one?

1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one has a molecular weight of 462.54 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163707210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).