4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide

C27H25F3N6O3 — CID 155309563

About 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide (PubChem CID 155309563) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 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]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
• PubChem CID: 155309563
• Molecular Formula: C27H25F3N6O3
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.19
• IUPAC Name: 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(O)C(F)(F)F)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C27H25F3N6O3/c1-14(2)25(38)35-18-10-8-16(9-11-18)22-20(21-23(31)33-13-34-24(21)36(22)3)15-4-6-17(7-5-15)26(39)32-12-19(37)27(28,29)30/h4-11,13,19,37H,1,12H2,2-3H3,(H,32,39)(H,35,38)(H2,31,33,34)
• InChIKey: YAZPTCLBGMVWSE-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 135.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
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]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide?

The IUPAC name of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide (CID 155309563) is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide.

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]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide?

The canonical SMILES for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(O)C(F)(F)F)cc3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is YAZPTCLBGMVWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c1-14(2)25(38)35-18-10-8-16(9-11-18)22-20(21-23(31)33-13-34-24(21)36(22)3)15-4-6-17(7-5-15)26(39)32-12-19(37)27(28,29)30/h4-11,13,19,37H,1,12H2,2-3H3,(H,32,39)(H,35,38)(H2,31,33,34).

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]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide?

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide has a molecular weight of 538.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 4 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]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide is sourced from PubChem (CID 155309563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).