5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C22H20N6O2 — CID 118537342

IUPAC5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)cn1
InChIInChI=1S/C22H20N6O2/c1-28-12-16(11-26-28)19-9-18-21(24-13-25-22(18)27-19)14-2-3-20(15(8-14)10-23)30-17-4-6-29-7-5-17/h2-3,8-9,11-13,17H,4-7H2,1H3,(H,24,25,27)
InChIKeySBRWSTZGLKCGQC-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.45
Rot. Bonds4

About 5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537342) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537342
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)cn1
InChIInChI=1S/C22H20N6O2/c1-28-12-16(11-26-28)19-9-18-21(24-13-25-22(18)27-19)14-2-3-20(15(8-14)10-23)30-17-4-6-29-7-5-17/h2-3,8-9,11-13,17H,4-7H2,1H3,(H,24,25,27)
InChIKeySBRWSTZGLKCGQC-UHFFFAOYSA-N
XLogP3.45
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537342) is 5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)cn1.
What is the InChIKey of 5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is SBRWSTZGLKCGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-28-12-16(11-26-28)19-9-18-21(24-13-25-22(18)27-19)14-2-3-20(15(8-14)10-23)30-17-4-6-29-7-5-17/h2-3,8-9,11-13,17H,4-7H2,1H3,(H,24,25,27).
What are the key properties of 5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 400.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).