5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile

C29H30N6O3 — CID 118537491

IUPAC5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCNCC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCOCC1
InChIInChI=1S/C29H30N6O3/c1-36-27-15-19(2-4-25(27)35-10-12-37-13-11-35)24-16-23-28(32-18-33-29(23)34-24)20-3-5-26(21(14-20)17-30)38-22-6-8-31-9-7-22/h2-5,14-16,18,22,31H,6-13H2,1H3,(H,32,33,34)
InChIKeyAZBYFLYSUMYTKS-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.14
Rot. Bonds6

About 5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile

5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 118537491) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile.

Molecular Properties

Compound Name5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
PubChem CID118537491
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Name5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCNCC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCOCC1
InChIInChI=1S/C29H30N6O3/c1-36-27-15-19(2-4-25(27)35-10-12-37-13-11-35)24-16-23-28(32-18-33-29(23)34-24)20-3-5-26(21(14-20)17-30)38-22-6-8-31-9-7-22/h2-5,14-16,18,22,31H,6-13H2,1H3,(H,32,33,34)
InChIKeyAZBYFLYSUMYTKS-UHFFFAOYSA-N
XLogP4.14
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The IUPAC name of 5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile (CID 118537491) is 5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile.
What is the SMILES notation for 5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The canonical SMILES for 5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCNCC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCOCC1.
What is the InChIKey of 5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The InChIKey is AZBYFLYSUMYTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-36-27-15-19(2-4-25(27)35-10-12-37-13-11-35)24-16-23-28(32-18-33-29(23)34-24)20-3-5-26(21(14-20)17-30)38-22-6-8-31-9-7-22/h2-5,14-16,18,22,31H,6-13H2,1H3,(H,32,33,34).
What are the key properties of 5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile?
5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile has a molecular weight of 510.60 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 118537491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).