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

C29H30N6O4S — CID 118537579

IUPAC5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C29H30N6O4S/c1-40(36,37)35-12-10-34(11-13-35)23-5-2-20(3-6-23)26-17-25-28(31-19-32-29(25)33-26)21-4-7-27(22(16-21)18-30)39-24-8-14-38-15-9-24/h2-7,16-17,19,24H,8-15H2,1H3,(H,31,32,33)
InChIKeyQWYHRICWXDLXPS-UHFFFAOYSA-N
MW558.66 g/mol
LogP3.80
Rot. Bonds6

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

5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537579) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537579
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC Name5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C29H30N6O4S/c1-40(36,37)35-12-10-34(11-13-35)23-5-2-20(3-6-23)26-17-25-28(31-19-32-29(25)33-26)21-4-7-27(22(16-21)18-30)39-24-8-14-38-15-9-24/h2-7,16-17,19,24H,8-15H2,1H3,(H,31,32,33)
InChIKeyQWYHRICWXDLXPS-UHFFFAOYSA-N
XLogP3.80
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537579) is 5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of 5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is QWYHRICWXDLXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-40(36,37)35-12-10-34(11-13-35)23-5-2-20(3-6-23)26-17-25-28(31-19-32-29(25)33-26)21-4-7-27(22(16-21)18-30)39-24-8-14-38-15-9-24/h2-7,16-17,19,24H,8-15H2,1H3,(H,31,32,33).
What are the key properties of 5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 558.66 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).