1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene

C24H21N7OS — CID 123640264

IUPAC1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene
SMILESc1ccc2sc(C/N=N/c3cc(N4CCOCC4)n4nc(-c5ccncc5)cc4n3)cc2c1
InChIInChI=1S/C24H21N7OS/c1-2-4-21-18(3-1)13-19(33-21)16-26-28-22-15-24(30-9-11-32-12-10-30)31-23(27-22)14-20(29-31)17-5-7-25-8-6-17/h1-8,13-15H,9-12,16H2/b28-26+
InChIKeyKKFRZCZPGTYUFY-BYCLXTJYSA-N
MW455.55 g/mol
LogP5.13
Rot. Bonds5

About 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene

1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene (PubChem CID 123640264) has the molecular formula C24H21N7OS and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene.

Molecular Properties

Compound Name1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene
PubChem CID123640264
Molecular FormulaC24H21N7OS
Molecular Weight455.55 g/mol
Exact Mass455.15
IUPAC Name1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene
SMILESc1ccc2sc(C/N=N/c3cc(N4CCOCC4)n4nc(-c5ccncc5)cc4n3)cc2c1
InChIInChI=1S/C24H21N7OS/c1-2-4-21-18(3-1)13-19(33-21)16-26-28-22-15-24(30-9-11-32-12-10-30)31-23(27-22)14-20(29-31)17-5-7-25-8-6-17/h1-8,13-15H,9-12,16H2/b28-26+
InChIKeyKKFRZCZPGTYUFY-BYCLXTJYSA-N
XLogP5.13
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene?
The IUPAC name of 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene (CID 123640264) is 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene.
What is the SMILES notation for 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene?
The canonical SMILES for 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene is c1ccc2sc(C/N=N/c3cc(N4CCOCC4)n4nc(-c5ccncc5)cc4n3)cc2c1.
What is the InChIKey of 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene?
The InChIKey is KKFRZCZPGTYUFY-BYCLXTJYSA-N. The full InChI is InChI=1S/C24H21N7OS/c1-2-4-21-18(3-1)13-19(33-21)16-26-28-22-15-24(30-9-11-32-12-10-30)31-23(27-22)14-20(29-31)17-5-7-25-8-6-17/h1-8,13-15H,9-12,16H2/b28-26+.
What are the key properties of 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene?
1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene has a molecular weight of 455.55 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene is sourced from PubChem (CID 123640264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).