1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one

C31H32N6O — CID 163376563

About 1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 163376563) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 163376563
• Molecular Formula: C31H32N6O
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.26
• IUPAC Name: 1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(C#Cc2c(-c3ccc(Nc4ccccc4)cc3)c3c(N)ncnc3n2C(C)C)CC1
• InChI: InChI=1S/C31H32N6O/c1-4-27(38)36-18-16-22(17-19-36)10-15-26-28(29-30(32)33-20-34-31(29)37(26)21(2)3)23-11-13-25(14-12-23)35-24-8-6-5-7-9-24/h4-9,11-14,20-22,35H,1,16-19H2,2-3H3,(H2,32,33,34)
• InChIKey: BDORNXFERBSQBP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one (CID 163376563) is 1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C#Cc2c(-c3ccc(Nc4ccccc4)cc3)c3c(N)ncnc3n2C(C)C)CC1.

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

The InChIKey is BDORNXFERBSQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O/c1-4-27(38)36-18-16-22(17-19-36)10-15-26-28(29-30(32)33-20-34-31(29)37(26)21(2)3)23-11-13-25(14-12-23)35-24-8-6-5-7-9-24/h4-9,11-14,20-22,35H,1,16-19H2,2-3H3,(H2,32,33,34).

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

1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 504.64 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163376563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).