1-[4-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C29H28N8O2 — CID 155308793

About 1-[4-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155308793) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155308793
• Molecular Formula: C29H28N8O2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.23
• IUPAC Name: 1-[4-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5ccccn5)cc4)c4c(N)ncnc4n3C)cn2)CC1
• InChI: InChI=1S/C29H28N8O2/c1-3-24(38)36-14-11-21(12-15-36)37-17-20(16-34-37)27-25(26-28(30)32-18-33-29(26)35(27)2)19-7-9-22(10-8-19)39-23-6-4-5-13-31-23/h3-10,13,16-18,21H,1,11-12,14-15H2,2H3,(H2,30,32,33)
• InChIKey: YYROLZVQQWLQEV-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 116.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	4.62
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-[4-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 155308793) is 1-[4-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5ccccn5)cc4)c4c(N)ncnc4n3C)cn2)CC1.

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

The InChIKey is YYROLZVQQWLQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-3-24(38)36-14-11-21(12-15-36)37-17-20(16-34-37)27-25(26-28(30)32-18-33-29(26)35(27)2)19-7-9-22(10-8-19)39-23-6-4-5-13-31-23/h3-10,13,16-18,21H,1,11-12,14-15H2,2H3,(H2,30,32,33).

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

1-[4-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 520.60 g/mol, XLogP of 4.62, 6 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-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155308793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).