5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

C21H19N7O2 — CID 118537340

IUPAC5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCn1cc(-c2nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3[nH]2)cn1
InChIInChI=1S/C21H19N7O2/c1-28-11-15(10-25-28)20-26-19-18(23-12-24-21(19)27-20)13-2-3-17(14(8-13)9-22)30-16-4-6-29-7-5-16/h2-3,8,10-12,16H,4-7H2,1H3,(H,23,24,26,27)
InChIKeyOAYVEVAGVZYBHT-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.85
Rot. Bonds4

About 5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537340) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537340
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCn1cc(-c2nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3[nH]2)cn1
InChIInChI=1S/C21H19N7O2/c1-28-11-15(10-25-28)20-26-19-18(23-12-24-21(19)27-20)13-2-3-17(14(8-13)9-22)30-16-4-6-29-7-5-16/h2-3,8,10-12,16H,4-7H2,1H3,(H,23,24,26,27)
InChIKeyOAYVEVAGVZYBHT-UHFFFAOYSA-N
XLogP2.85
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537340) is 5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is Cn1cc(-c2nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3[nH]2)cn1.
What is the InChIKey of 5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is OAYVEVAGVZYBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-28-11-15(10-25-28)20-26-19-18(23-12-24-21(19)27-20)13-2-3-17(14(8-13)9-22)30-16-4-6-29-7-5-16/h2-3,8,10-12,16H,4-7H2,1H3,(H,23,24,26,27).
What are the key properties of 5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 401.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).