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

C30H32N6O5S — CID 118537458

IUPAC5-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C30H32N6O5S/c1-39-28-16-20(3-5-26(28)35-9-11-36(12-10-35)42(2,37)38)25-17-24-29(32-19-33-30(24)34-25)21-4-6-27(22(15-21)18-31)41-23-7-13-40-14-8-23/h3-6,15-17,19,23H,7-14H2,1-2H3,(H,32,33,34)
InChIKeyBONUPFNAVKLWCH-UHFFFAOYSA-N
MW588.69 g/mol
LogP3.81
Rot. Bonds7

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

5-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537458) has the molecular formula C30H32N6O5S and a molecular weight of 588.69 g/mol. Its IUPAC name is 5-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537458
Molecular FormulaC30H32N6O5S
Molecular Weight588.69 g/mol
Exact Mass588.22
IUPAC Name5-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C30H32N6O5S/c1-39-28-16-20(3-5-26(28)35-9-11-36(12-10-35)42(2,37)38)25-17-24-29(32-19-33-30(24)34-25)21-4-6-27(22(15-21)18-31)41-23-7-13-40-14-8-23/h3-6,15-17,19,23H,7-14H2,1-2H3,(H,32,33,34)
InChIKeyBONUPFNAVKLWCH-UHFFFAOYSA-N
XLogP3.81
TPSA133.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-methoxy-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-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537458) is 5-[6-[3-methoxy-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-[3-methoxy-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-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is BONUPFNAVKLWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5S/c1-39-28-16-20(3-5-26(28)35-9-11-36(12-10-35)42(2,37)38)25-17-24-29(32-19-33-30(24)34-25)21-4-6-27(22(15-21)18-31)41-23-7-13-40-14-8-23/h3-6,15-17,19,23H,7-14H2,1-2H3,(H,32,33,34).
What are the key properties of 5-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 588.69 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).