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

C30H27N5O4 — CID 118537463

IUPAC5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)ccc1OC1CCOCC1
InChIInChI=1S/C30H27N5O4/c31-16-21-13-19(1-3-27(21)38-23-5-9-36-10-6-23)26-15-25-29(33-18-34-30(25)35-26)20-2-4-28(22(14-20)17-32)39-24-7-11-37-12-8-24/h1-4,13-15,18,23-24H,5-12H2,(H,33,34,35)
InChIKeyYDRISZZAAFDOPR-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.15
Rot. Bonds6

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

5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537463) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537463
Molecular FormulaC30H27N5O4
Molecular Weight521.58 g/mol
Exact Mass521.21
IUPAC Name5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)ccc1OC1CCOCC1
InChIInChI=1S/C30H27N5O4/c31-16-21-13-19(1-3-27(21)38-23-5-9-36-10-6-23)26-15-25-29(33-18-34-30(25)35-26)20-2-4-28(22(14-20)17-32)39-24-7-11-37-12-8-24/h1-4,13-15,18,23-24H,5-12H2,(H,33,34,35)
InChIKeyYDRISZZAAFDOPR-UHFFFAOYSA-N
XLogP5.15
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537463) is 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is YDRISZZAAFDOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4/c31-16-21-13-19(1-3-27(21)38-23-5-9-36-10-6-23)26-15-25-29(33-18-34-30(25)35-26)20-2-4-28(22(14-20)17-32)39-24-7-11-37-12-8-24/h1-4,13-15,18,23-24H,5-12H2,(H,33,34,35).
What are the key properties of 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 521.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).