5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

C30H29FN6O4 — CID 118537522

IUPAC5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C30H29FN6O4/c31-24-14-19(1-3-26(24)36-9-11-40-12-10-36)25-15-23-29(33-18-34-30(23)35-25)20-2-4-27(21(13-20)16-32)41-22-5-7-37(8-6-22)28(39)17-38/h1-4,13-15,18,22,38H,5-12,17H2,(H,33,34,35)
InChIKeyHXAYGARTNPQTPX-UHFFFAOYSA-N
MW556.60 g/mol
LogP3.50
Rot. Bonds6

About 5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118537522) has the molecular formula C30H29FN6O4 and a molecular weight of 556.60 g/mol. Its IUPAC name is 5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
PubChem CID118537522
Molecular FormulaC30H29FN6O4
Molecular Weight556.60 g/mol
Exact Mass556.22
IUPAC Name5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C30H29FN6O4/c31-24-14-19(1-3-26(24)36-9-11-40-12-10-36)25-15-23-29(33-18-34-30(23)35-25)20-2-4-27(21(13-20)16-32)41-22-5-7-37(8-6-22)28(39)17-38/h1-4,13-15,18,22,38H,5-12,17H2,(H,33,34,35)
InChIKeyHXAYGARTNPQTPX-UHFFFAOYSA-N
XLogP3.50
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 118537522) is 5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is HXAYGARTNPQTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4/c31-24-14-19(1-3-26(24)36-9-11-40-12-10-36)25-15-23-29(33-18-34-30(23)35-25)20-2-4-27(21(13-20)16-32)41-22-5-7-37(8-6-22)28(39)17-38/h1-4,13-15,18,22,38H,5-12,17H2,(H,33,34,35).
What are the key properties of 5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 556.60 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-fluoro-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118537522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).