6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C27H19N7O2 — CID 155309120

About 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155309120) has the molecular formula C27H19N7O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155309120
• Molecular Formula: C27H19N7O2
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.16
• IUPAC Name: 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)cc2o1
• InChI: InChI=1S/C27H19N7O2/c1-4-21-33-19-10-7-17(13-20(19)36-21)24-22(23-25(28)30-14-31-26(23)34(24)3)16-5-8-18(9-6-16)35-27-29-12-11-15(2)32-27/h1,5-14H,2-3H3,(H2,28,30,31)
• InChIKey: HFGUDNLIPPFWMS-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 117.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155309120) is 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)cc2o1.

What is the InChIKey of 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is HFGUDNLIPPFWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O2/c1-4-21-33-19-10-7-17(13-20(19)36-21)24-22(23-25(28)30-14-31-26(23)34(24)3)16-5-8-18(9-6-16)35-27-29-12-11-15(2)32-27/h1,5-14H,2-3H3,(H2,28,30,31).

What are the key properties of 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 473.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethynyl-1,3-benzoxazol-6-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155309120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).