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

C33H34N6O3 — CID 163376515

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

1-[(2R)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 163376515) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-[(2R)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 163376515
• Molecular Formula: C33H34N6O3
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.27
• IUPAC Name: 1-[(2R)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N2CC(C#Cc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C)C2)C[C@@H]1CO
• InChI: InChI=1S/C33H34N6O3/c1-3-29(41)39-16-15-24(17-25(39)20-40)38-18-22(19-38)9-14-28-30(31-32(34)35-21-36-33(31)37(28)2)23-10-12-27(13-11-23)42-26-7-5-4-6-8-26/h3-8,10-13,21-22,24-25,40H,1,15-20H2,2H3,(H2,34,35,36)/t24?,25-/m1/s1
• InChIKey: FAJRQHTZHJQBNB-WUBHUQEYSA-N
• XLogP: 3.83
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-[(2R)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 163376515) is 1-[(2R)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CC(C#Cc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C)C2)C[C@@H]1CO.

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

The InChIKey is FAJRQHTZHJQBNB-WUBHUQEYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-3-29(41)39-16-15-24(17-25(39)20-40)38-18-22(19-38)9-14-28-30(31-32(34)35-21-36-33(31)37(28)2)23-10-12-27(13-11-23)42-26-7-5-4-6-8-26/h3-8,10-13,21-22,24-25,40H,1,15-20H2,2H3,(H2,34,35,36)/t24?,25-/m1/s1.

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

1-[(2R)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 562.67 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163376515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).