1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C33H34N6O2 — CID 163376680

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

1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 163376680) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 163376680
• Molecular Formula: C33H34N6O2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.27
• IUPAC Name: 1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N2CCC(C#Cc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C)C2)CC1
• InChI: InChI=1S/C33H34N6O2/c1-3-29(40)38-19-16-25(17-20-38)39-18-15-23(21-39)9-14-28-30(31-32(34)35-22-36-33(31)37(28)2)24-10-12-27(13-11-24)41-26-7-5-4-6-8-26/h3-8,10-13,22-23,25H,1,15-21H2,2H3,(H2,34,35,36)
• InChIKey: KROYFUUDGSLCPW-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 163376680) is 1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CCC(C#Cc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C)C2)CC1.

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

The InChIKey is KROYFUUDGSLCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2/c1-3-29(40)38-19-16-25(17-20-38)39-18-15-23(21-39)9-14-28-30(31-32(34)35-22-36-33(31)37(28)2)24-10-12-27(13-11-24)41-26-7-5-4-6-8-26/h3-8,10-13,22-23,25H,1,15-21H2,2H3,(H2,34,35,36).

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

1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 546.68 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163376680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).