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

C17H15N5O — CID 72706840

IUPAC3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIInChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
InChIKeyBHTWDJBVZQBRKP-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.33
Rot. Bonds2

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

3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile (PubChem CID 72706840) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
PubChem CID72706840
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIInChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
InChIKeyBHTWDJBVZQBRKP-UHFFFAOYSA-N
XLogP2.33
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile?
The IUPAC name of 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile (CID 72706840) is 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile.
What is the SMILES notation for 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile?
The canonical SMILES for 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile is N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1.
What is the InChIKey of 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile?
The InChIKey is BHTWDJBVZQBRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21).
What are the key properties of 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile?
3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile has a molecular weight of 305.34 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile is sourced from PubChem (CID 72706840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).