3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile

C20H22N6O — CID 85472357

IUPAC3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile
SMILESN#CCCNCc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIInChI=1S/C20H22N6O/c21-5-1-6-22-14-15-2-3-18-17(12-15)20(25-24-18)16-4-7-23-19(13-16)26-8-10-27-11-9-26/h2-4,7,12-13,22H,1,6,8-11,14H2,(H,24,25)
InChIKeyPONNPSNAIGEDQL-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.46
Rot. Bonds6

About 3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile

3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile (PubChem CID 85472357) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile
PubChem CID85472357
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile
SMILESN#CCCNCc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIInChI=1S/C20H22N6O/c21-5-1-6-22-14-15-2-3-18-17(12-15)20(25-24-18)16-4-7-23-19(13-16)26-8-10-27-11-9-26/h2-4,7,12-13,22H,1,6,8-11,14H2,(H,24,25)
InChIKeyPONNPSNAIGEDQL-UHFFFAOYSA-N
XLogP2.46
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile?
The IUPAC name of 3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile (CID 85472357) is 3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile.
What is the SMILES notation for 3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile?
The canonical SMILES for 3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile is N#CCCNCc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1.
What is the InChIKey of 3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile?
The InChIKey is PONNPSNAIGEDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c21-5-1-6-22-14-15-2-3-18-17(12-15)20(25-24-18)16-4-7-23-19(13-16)26-8-10-27-11-9-26/h2-4,7,12-13,22H,1,6,8-11,14H2,(H,24,25).
What are the key properties of 3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile?
3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile has a molecular weight of 362.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methylamino]propanenitrile is sourced from PubChem (CID 85472357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).