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

C31H32N8O2 — CID 155309261

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

1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 155309261) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155309261
• Molecular Formula: C31H32N8O2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2cc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)cn2)C1C
• InChI: InChI=1S/C31H32N8O2/c1-5-26(40)38-15-7-9-24(20(38)3)39-17-22(16-35-39)29-27(28-30(32)33-18-34-31(28)37(29)4)21-11-13-23(14-12-21)41-25-10-6-8-19(2)36-25/h5-6,8,10-14,16-18,20,24H,1,7,9,15H2,2-4H3,(H2,32,33,34)
• InChIKey: RAQAICRDCFVZLC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 116.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 155309261) is 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2cc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)cn2)C1C.

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

The InChIKey is RAQAICRDCFVZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-5-26(40)38-15-7-9-24(20(38)3)39-17-22(16-35-39)29-27(28-30(32)33-18-34-31(28)37(29)4)21-11-13-23(14-12-21)41-25-10-6-8-19(2)36-25/h5-6,8,10-14,16-18,20,24H,1,7,9,15H2,2-4H3,(H2,32,33,34).

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

1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 548.65 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).