6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C27H22N8O — CID 155309733

IUPAC6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)cc2[nH]1
InChIInChI=1S/C27H22N8O/c1-4-21-33-19-10-7-17(13-20(19)34-21)24-22(23-25(28)30-14-31-26(23)35(24)3)16-5-8-18(9-6-16)36-27-29-12-11-15(2)32-27/h4-14H,1H2,2-3H3,(H,33,34)(H2,28,30,31)
InChIKeyGHWPEOLTUJIHKS-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.29
Rot. Bonds5

About 6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155309733) has the molecular formula C27H22N8O and a molecular weight of 474.53 g/mol. Its IUPAC name is 6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155309733
Molecular FormulaC27H22N8O
Molecular Weight474.53 g/mol
Exact Mass474.19
IUPAC Name6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)cc2[nH]1
InChIInChI=1S/C27H22N8O/c1-4-21-33-19-10-7-17(13-20(19)34-21)24-22(23-25(28)30-14-31-26(23)35(24)3)16-5-8-18(9-6-16)36-27-29-12-11-15(2)32-27/h4-14H,1H2,2-3H3,(H,33,34)(H2,28,30,31)
InChIKeyGHWPEOLTUJIHKS-UHFFFAOYSA-N
XLogP5.29
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155309733) is 6-(2-ethenyl-3H-benzimidazol-5-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-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(2-ethenyl-3H-benzimidazol-5-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)cc2[nH]1.
What is the InChIKey of 6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GHWPEOLTUJIHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O/c1-4-21-33-19-10-7-17(13-20(19)34-21)24-22(23-25(28)30-14-31-26(23)35(24)3)16-5-8-18(9-6-16)36-27-29-12-11-15(2)32-27/h4-14H,1H2,2-3H3,(H,33,34)(H2,28,30,31).
What are the key properties of 6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 474.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethenyl-3H-benzimidazol-5-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155309733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).