methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate

C28H25N5O5 — CID 118537355

IUPACmethyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C28H25N5O5/c1-37-28(36)18-4-2-17(3-5-18)23-13-22-26(30-16-31-27(22)32-23)19-6-7-24(20(12-19)14-29)38-21-8-10-33(11-9-21)25(35)15-34/h2-7,12-13,16,21,34H,8-11,15H2,1H3,(H,30,31,32)
InChIKeyDTVZKOJSVBWMFX-UHFFFAOYSA-N
MW511.54 g/mol
LogP3.31
Rot. Bonds6

About methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate

methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate (PubChem CID 118537355) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
PubChem CID118537355
Molecular FormulaC28H25N5O5
Molecular Weight511.54 g/mol
Exact Mass511.19
IUPAC Namemethyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C28H25N5O5/c1-37-28(36)18-4-2-17(3-5-18)23-13-22-26(30-16-31-27(22)32-23)19-6-7-24(20(12-19)14-29)38-21-8-10-33(11-9-21)25(35)15-34/h2-7,12-13,16,21,34H,8-11,15H2,1H3,(H,30,31,32)
InChIKeyDTVZKOJSVBWMFX-UHFFFAOYSA-N
XLogP3.31
TPSA141.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The IUPAC name of methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate (CID 118537355) is methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate is COC(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)ncnc3[nH]2)cc1.
What is the InChIKey of methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The InChIKey is DTVZKOJSVBWMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-37-28(36)18-4-2-17(3-5-18)23-13-22-26(30-16-31-27(22)32-23)19-6-7-24(20(12-19)14-29)38-21-8-10-33(11-9-21)25(35)15-34/h2-7,12-13,16,21,34H,8-11,15H2,1H3,(H,30,31,32).
What are the key properties of methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate has a molecular weight of 511.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 118537355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).