4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide

C29H29FN6O3 — CID 155309304

About 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide

4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide (PubChem CID 155309304) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide
• PubChem CID: 155309304
• Molecular Formula: C29H29FN6O3
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.23
• IUPAC Name: 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N(C)CC4COC4)cc3)c3c(N)ncnc3n2C)c(F)c1
• InChI: InChI=1S/C29H29FN6O3/c1-16(2)28(37)34-20-9-10-21(22(30)11-20)25-23(24-26(31)32-15-33-27(24)36(25)4)18-5-7-19(8-6-18)29(38)35(3)12-17-13-39-14-17/h5-11,15,17H,1,12-14H2,2-4H3,(H,34,37)(H2,31,32,33)
• InChIKey: DBSAUXXPOTURCX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide?

The IUPAC name of 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide (CID 155309304) is 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide?

The canonical SMILES for 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N(C)CC4COC4)cc3)c3c(N)ncnc3n2C)c(F)c1.

What is the InChIKey of 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide?

The InChIKey is DBSAUXXPOTURCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-16(2)28(37)34-20-9-10-21(22(30)11-20)25-23(24-26(31)32-15-33-27(24)36(25)4)18-5-7-19(8-6-18)29(38)35(3)12-17-13-39-14-17/h5-11,15,17H,1,12-14H2,2-4H3,(H,34,37)(H2,31,32,33).

What are the key properties of 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide?

4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide has a molecular weight of 528.59 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-6-[2-fluoro-4-(2-methylprop-2-enoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-(oxetan-3-ylmethyl)benzamide is sourced from PubChem (CID 155309304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).