4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane

C31H33FN6O3 — CID 155722919

About 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane (PubChem CID 155722919) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane.

Molecular Properties

• Compound Name: 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane
• PubChem CID: 155722919
• Molecular Formula: C31H33FN6O3
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.26
• IUPAC Name: 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(N)=O)c(OC4CC4)c3)c3c(N)ncnc3n2C)cc1.FC1CCC1
• InChI: InChI=1S/C27H26N6O3.C4H7F/c1-14(2)27(35)32-17-7-4-15(5-8-17)23-21(22-24(28)30-13-31-26(22)33(23)3)16-6-11-19(25(29)34)20(12-16)36-18-9-10-18;5-4-2-1-3-4/h4-8,11-13,18H,1,9-10H2,2-3H3,(H2,29,34)(H,32,35)(H2,28,30,31);4H,1-3H2
• InChIKey: UZUPLDXHOABSMC-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 138.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
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-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane?

The IUPAC name of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane (CID 155722919) is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane.

What is the SMILES notation for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane?

The canonical SMILES for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(N)=O)c(OC4CC4)c3)c3c(N)ncnc3n2C)cc1.FC1CCC1.

What is the InChIKey of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane?

The InChIKey is UZUPLDXHOABSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3.C4H7F/c1-14(2)27(35)32-17-7-4-15(5-8-17)23-21(22-24(28)30-13-31-26(22)33(23)3)16-6-11-19(25(29)34)20(12-16)36-18-9-10-18;5-4-2-1-3-4/h4-8,11-13,18H,1,9-10H2,2-3H3,(H2,29,34)(H,32,35)(H2,28,30,31);4H,1-3H2.

What are the key properties of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane?

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane has a molecular weight of 556.64 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyclopropyloxybenzamide;fluorocyclobutane is sourced from PubChem (CID 155722919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).