5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C26H25N5O3 — CID 118537795

IUPAC5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)cn1
InChIInChI=1S/C26H25N5O3/c1-26(2,32)23-6-4-17(14-28-23)21-12-20-24(29-15-30-25(20)31-21)16-3-5-22(18(11-16)13-27)34-19-7-9-33-10-8-19/h3-6,11-12,14-15,19,32H,7-10H2,1-2H3,(H,29,30,31)
InChIKeyCKAWWKPUCRQQGO-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.34
Rot. Bonds5

About 5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537795) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537795
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)cn1
InChIInChI=1S/C26H25N5O3/c1-26(2,32)23-6-4-17(14-28-23)21-12-20-24(29-15-30-25(20)31-21)16-3-5-22(18(11-16)13-27)34-19-7-9-33-10-8-19/h3-6,11-12,14-15,19,32H,7-10H2,1-2H3,(H,29,30,31)
InChIKeyCKAWWKPUCRQQGO-UHFFFAOYSA-N
XLogP4.34
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537795) is 5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)cn1.
What is the InChIKey of 5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is CKAWWKPUCRQQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-26(2,32)23-6-4-17(14-28-23)21-12-20-24(29-15-30-25(20)31-21)16-3-5-22(18(11-16)13-27)34-19-7-9-33-10-8-19/h3-6,11-12,14-15,19,32H,7-10H2,1-2H3,(H,29,30,31).
What are the key properties of 5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 455.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).