6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C27H19FN8O — CID 155287885

IUPAC6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)cc2[nH]1
InChIInChI=1S/C27H19FN8O/c1-4-21-34-18-7-5-16(12-19(18)35-21)24-22(23-25(29)31-13-32-26(23)36(24)3)15-6-8-20(17(28)11-15)37-27-30-10-9-14(2)33-27/h1,5-13H,2-3H3,(H,34,35)(H2,29,31,32)
InChIKeyHTIXQPGTTFCTOQ-UHFFFAOYSA-N
MW490.50 g/mol
LogP4.77
Rot. Bonds4

About 6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155287885) has the molecular formula C27H19FN8O and a molecular weight of 490.50 g/mol. Its IUPAC name is 6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155287885
Molecular FormulaC27H19FN8O
Molecular Weight490.50 g/mol
Exact Mass490.17
IUPAC Name6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)cc2[nH]1
InChIInChI=1S/C27H19FN8O/c1-4-21-34-18-7-5-16(12-19(18)35-21)24-22(23-25(29)31-13-32-26(23)36(24)3)15-6-8-20(17(28)11-15)37-27-30-10-9-14(2)33-27/h1,5-13H,2-3H3,(H,34,35)(H2,29,31,32)
InChIKeyHTIXQPGTTFCTOQ-UHFFFAOYSA-N
XLogP4.77
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155287885) is 6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)cc2[nH]1.
What is the InChIKey of 6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HTIXQPGTTFCTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN8O/c1-4-21-34-18-7-5-16(12-19(18)35-21)24-22(23-25(29)31-13-32-26(23)36(24)3)15-6-8-20(17(28)11-15)37-27-30-10-9-14(2)33-27/h1,5-13H,2-3H3,(H,34,35)(H2,29,31,32).
What are the key properties of 6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 490.50 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155287885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).