2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C26H24N6O4 — CID 118537473

IUPAC2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)ncnc3[nH]2)cn1
InChIInChI=1S/C26H24N6O4/c1-35-23-5-3-17(13-28-23)21-11-20-25(29-15-30-26(20)31-21)16-2-4-22(18(10-16)12-27)36-19-6-8-32(9-7-19)24(34)14-33/h2-5,10-11,13,15,19,33H,6-9,14H2,1H3,(H,29,30,31)
InChIKeyFTVIWWJJRCVHSZ-UHFFFAOYSA-N
MW484.52 g/mol
LogP2.93
Rot. Bonds6

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537473) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID118537473
Molecular FormulaC26H24N6O4
Molecular Weight484.52 g/mol
Exact Mass484.19
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)ncnc3[nH]2)cn1
InChIInChI=1S/C26H24N6O4/c1-35-23-5-3-17(13-28-23)21-11-20-25(29-15-30-26(20)31-21)16-2-4-22(18(10-16)12-27)36-19-6-8-32(9-7-19)24(34)14-33/h2-5,10-11,13,15,19,33H,6-9,14H2,1H3,(H,29,30,31)
InChIKeyFTVIWWJJRCVHSZ-UHFFFAOYSA-N
XLogP2.93
TPSA137.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537473) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is COc1ccc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)ncnc3[nH]2)cn1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is FTVIWWJJRCVHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c1-35-23-5-3-17(13-28-23)21-11-20-25(29-15-30-26(20)31-21)16-2-4-22(18(10-16)12-27)36-19-6-8-32(9-7-19)24(34)14-33/h2-5,10-11,13,15,19,33H,6-9,14H2,1H3,(H,29,30,31).
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 484.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).