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

C32H32N6O3 — CID 163376721

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

1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 163376721) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 163376721
• Molecular Formula: C32H32N6O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.25
• IUPAC Name: 1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](N2CC(C#Cc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C)C2)[C@@H](O)C1
• InChI: InChI=1S/C32H32N6O3/c1-3-28(40)37-16-15-25(27(39)19-37)38-17-21(18-38)9-14-26-29(30-31(33)34-20-35-32(30)36(26)2)22-10-12-24(13-11-22)41-23-7-5-4-6-8-23/h3-8,10-13,20-21,25,27,39H,1,15-19H2,2H3,(H2,33,34,35)/t25-,27-/m0/s1
• InChIKey: VFZWXTVSALLKOP-BDYUSTAISA-N
• XLogP: 3.44
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	3.44
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-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 163376721) is 1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](N2CC(C#Cc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C)C2)[C@@H](O)C1.

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

The InChIKey is VFZWXTVSALLKOP-BDYUSTAISA-N. The full InChI is InChI=1S/C32H32N6O3/c1-3-28(40)37-16-15-25(27(39)19-37)38-17-21(18-38)9-14-26-29(30-31(33)34-20-35-32(30)36(26)2)22-10-12-24(13-11-22)41-23-7-5-4-6-8-23/h3-8,10-13,20-21,25,27,39H,1,15-19H2,2H3,(H2,33,34,35)/t25-,27-/m0/s1.

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

1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 548.65 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163376721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).