3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C20H17N7O — CID 72707080

IUPAC3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(c5ccn[nH]5)C4)c23)c1
InChIInChI=1S/C20H17N7O/c21-9-13-2-1-3-14(8-13)15-10-22-19-18(15)20(24-12-23-19)27-6-7-28-17(11-27)16-4-5-25-26-16/h1-5,8,10,12,17H,6-7,11H2,(H,25,26)(H,22,23,24)
InChIKeyQYEXQVOFWXSVBI-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.80
Rot. Bonds3

About 3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 72707080) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID72707080
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(c5ccn[nH]5)C4)c23)c1
InChIInChI=1S/C20H17N7O/c21-9-13-2-1-3-14(8-13)15-10-22-19-18(15)20(24-12-23-19)27-6-7-28-17(11-27)16-4-5-25-26-16/h1-5,8,10,12,17H,6-7,11H2,(H,25,26)(H,22,23,24)
InChIKeyQYEXQVOFWXSVBI-UHFFFAOYSA-N
XLogP2.80
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 72707080) is 3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(c5ccn[nH]5)C4)c23)c1.
What is the InChIKey of 3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is QYEXQVOFWXSVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c21-9-13-2-1-3-14(8-13)15-10-22-19-18(15)20(24-12-23-19)27-6-7-28-17(11-27)16-4-5-25-26-16/h1-5,8,10,12,17H,6-7,11H2,(H,25,26)(H,22,23,24).
What are the key properties of 3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 371.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1H-pyrazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 72707080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).