1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone

C30H31N5O2 — CID 163376511

About 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone

1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone (PubChem CID 163376511) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone
• PubChem CID: 163376511
• Molecular Formula: C30H31N5O2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.25
• IUPAC Name: 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C#Cc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C(C)C)CC1
• InChI: InChI=1S/C30H31N5O2/c1-20(2)35-26(14-9-22-15-17-34(18-16-22)21(3)36)27(28-29(31)32-19-33-30(28)35)23-10-12-25(13-11-23)37-24-7-5-4-6-8-24/h4-8,10-13,19-20,22H,15-18H2,1-3H3,(H2,31,32,33)
• InChIKey: UQUPACMORWHSGR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone (CID 163376511) is 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C#Cc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C(C)C)CC1.

What is the InChIKey of 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone?

The InChIKey is UQUPACMORWHSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-20(2)35-26(14-9-22-15-17-34(18-16-22)21(3)36)27(28-29(31)32-19-33-30(28)35)23-10-12-25(13-11-23)37-24-7-5-4-6-8-24/h4-8,10-13,19-20,22H,15-18H2,1-3H3,(H2,31,32,33).

What are the key properties of 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone?

1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone has a molecular weight of 493.61 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 163376511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).