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

C27H26N6O3 — CID 118537810

IUPAC5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)nc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H26N6O3/c28-15-20-13-18(1-3-24(20)36-21-5-9-34-10-6-21)26-22-14-23(32-27(22)31-17-30-26)19-2-4-25(29-16-19)33-7-11-35-12-8-33/h1-4,13-14,16-17,21H,5-12H2,(H,30,31,32)
InChIKeyTXJYLNPKESJZSD-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.95
Rot. Bonds5

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

5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537810) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537810
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)nc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H26N6O3/c28-15-20-13-18(1-3-24(20)36-21-5-9-34-10-6-21)26-22-14-23(32-27(22)31-17-30-26)19-2-4-25(29-16-19)33-7-11-35-12-8-33/h1-4,13-14,16-17,21H,5-12H2,(H,30,31,32)
InChIKeyTXJYLNPKESJZSD-UHFFFAOYSA-N
XLogP3.95
TPSA109.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537810) is 5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)nc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is TXJYLNPKESJZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c28-15-20-13-18(1-3-24(20)36-21-5-9-34-10-6-21)26-22-14-23(32-27(22)31-17-30-26)19-2-4-25(29-16-19)33-7-11-35-12-8-33/h1-4,13-14,16-17,21H,5-12H2,(H,30,31,32).
What are the key properties of 5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 482.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).