1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one

C26H30N6O3 — CID 140659949

About 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one

1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one (PubChem CID 140659949) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one
• PubChem CID: 140659949
• Molecular Formula: C26H30N6O3
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.24
• IUPAC Name: 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one
• SMILES: CCN(C)CC=CC(=O)N1CC(n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H30N6O3/c1-5-30(2)10-6-7-23(33)31-15-20(16-31)32-14-19(24-25(27)28-17-29-26(24)32)9-8-18-11-21(34-3)13-22(12-18)35-4/h6-7,11-14,17,20H,5,10,15-16H2,1-4H3,(H2,27,28,29)
• InChIKey: SRXSVELDZUDZDZ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
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-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one (CID 140659949) is 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one is CCN(C)CC=CC(=O)N1CC(n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one?

The InChIKey is SRXSVELDZUDZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-5-30(2)10-6-7-23(33)31-15-20(16-31)32-14-19(24-25(27)28-17-29-26(24)32)9-8-18-11-21(34-3)13-22(12-18)35-4/h6-7,11-14,17,20H,5,10,15-16H2,1-4H3,(H2,27,28,29).

What are the key properties of 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one?

1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one has a molecular weight of 474.57 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 140659949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).