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

C32H33N5O2 — CID 163376453

About 1-[4-[2-[4-amino-5-[4-(3-methylphenoxy)phenyl]-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-(3-methylphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 163376453) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[4-[2-[4-amino-5-[4-(3-methylphenoxy)phenyl]-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-(3-methylphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 163376453
• Molecular Formula: C32H33N5O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.26
• IUPAC Name: 1-[4-[2-[4-amino-5-[4-(3-methylphenoxy)phenyl]-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(Oc4cccc(C)c4)cc3)c3c(N)ncnc3n2C(C)C)CC1
• InChI: InChI=1S/C32H33N5O2/c1-5-28(38)36-17-15-23(16-18-36)9-14-27-29(30-31(33)34-20-35-32(30)37(27)21(2)3)24-10-12-25(13-11-24)39-26-8-6-7-22(4)19-26/h5-8,10-13,19-21,23H,1,15-18H2,2-4H3,(H2,33,34,35)
• InChIKey: RRXZGDUNVVQETB-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
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-(3-methylphenoxy)phenyl]-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-(3-methylphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one (CID 163376453) is 1-[4-[2-[4-amino-5-[4-(3-methylphenoxy)phenyl]-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-(3-methylphenoxy)phenyl]-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-(3-methylphenoxy)phenyl]-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(Oc4cccc(C)c4)cc3)c3c(N)ncnc3n2C(C)C)CC1.

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

The InChIKey is RRXZGDUNVVQETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-5-28(38)36-17-15-23(16-18-36)9-14-27-29(30-31(33)34-20-35-32(30)37(27)21(2)3)24-10-12-25(13-11-24)39-26-8-6-7-22(4)19-26/h5-8,10-13,19-21,23H,1,15-18H2,2-4H3,(H2,33,34,35).

What are the key properties of 1-[4-[2-[4-amino-5-[4-(3-methylphenoxy)phenyl]-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-(3-methylphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 519.65 g/mol, XLogP of 6.14, 5 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-(3-methylphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163376453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).