3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile

C24H23N7O3 — CID 90165839

IUPAC3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCc2oc(-c3ccnc(/N=N/c4ccc(N5CCOCC5)cc4)n3)cc2C1
InChIInChI=1S/C24H23N7O3/c25-8-5-23(32)31-10-7-21-17(16-31)15-22(34-21)20-6-9-26-24(27-20)29-28-18-1-3-19(4-2-18)30-11-13-33-14-12-30/h1-4,6,9,15H,5,7,10-14,16H2/b29-28+
InChIKeyPWJGIORNGHJYRQ-ZQHSETAFSA-N
MW457.49 g/mol
LogP3.79
Rot. Bonds5

About 3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile

3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile (PubChem CID 90165839) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
PubChem CID90165839
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCc2oc(-c3ccnc(/N=N/c4ccc(N5CCOCC5)cc4)n3)cc2C1
InChIInChI=1S/C24H23N7O3/c25-8-5-23(32)31-10-7-21-17(16-31)15-22(34-21)20-6-9-26-24(27-20)29-28-18-1-3-19(4-2-18)30-11-13-33-14-12-30/h1-4,6,9,15H,5,7,10-14,16H2/b29-28+
InChIKeyPWJGIORNGHJYRQ-ZQHSETAFSA-N
XLogP3.79
TPSA120.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile (CID 90165839) is 3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCc2oc(-c3ccnc(/N=N/c4ccc(N5CCOCC5)cc4)n3)cc2C1.
What is the InChIKey of 3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?
The InChIKey is PWJGIORNGHJYRQ-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H23N7O3/c25-8-5-23(32)31-10-7-21-17(16-31)15-22(34-21)20-6-9-26-24(27-20)29-28-18-1-3-19(4-2-18)30-11-13-33-14-12-30/h1-4,6,9,15H,5,7,10-14,16H2/b29-28+.
What are the key properties of 3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?
3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile has a molecular weight of 457.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(4-morpholin-4-ylphenyl)diazenyl]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 90165839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).