1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one

C32H35N8O3+ — CID 169284310

About 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 169284310) has the molecular formula C32H35N8O3+ and a molecular weight of 579.69 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 169284310
• Molecular Formula: C32H35N8O3+
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.28
• IUPAC Name: 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC([N+]2=CC(c3c(-c4ccc(Oc5cccc(C)n5)c(OC)c4)c4c(N)ncnc4n3C)C=N2)CC1C
• InChI: InChI=1S/C32H35N8O3/c1-6-27(41)39-13-12-23(14-20(39)3)40-17-22(16-36-40)30-28(29-31(33)34-18-35-32(29)38(30)4)21-10-11-24(25(15-21)42-5)43-26-9-7-8-19(2)37-26/h6-11,15-18,20,22-23H,1,12-14H2,2-5H3,(H2,33,34,35)/q+1
• InChIKey: QYBYIZKTOARGLS-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 123.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 169284310) is 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC([N+]2=CC(c3c(-c4ccc(Oc5cccc(C)n5)c(OC)c4)c4c(N)ncnc4n3C)C=N2)CC1C.

What is the InChIKey of 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is QYBYIZKTOARGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N8O3/c1-6-27(41)39-13-12-23(14-20(39)3)40-17-22(16-36-40)30-28(29-31(33)34-18-35-32(29)38(30)4)21-10-11-24(25(15-21)42-5)43-26-9-7-8-19(2)37-26/h6-11,15-18,20,22-23H,1,12-14H2,2-5H3,(H2,33,34,35)/q+1.

What are the key properties of 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 579.69 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169284310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).