3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile

C26H22N6O — CID 144694420

IUPAC3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3[nH]nc(-c4cc(N5CC6(CC6)OC6(CC6)C5)ncn4)c3c2)c1
InChIInChI=1S/C26H22N6O/c27-13-17-2-1-3-18(10-17)19-4-5-21-20(11-19)24(31-30-21)22-12-23(29-16-28-22)32-14-25(6-7-25)33-26(15-32)8-9-26/h1-5,10-12,16H,6-9,14-15H2,(H,30,31)
InChIKeyMPTQWCYJBAOFHS-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.46
Rot. Bonds3

About 3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile

3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile (PubChem CID 144694420) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile
PubChem CID144694420
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3[nH]nc(-c4cc(N5CC6(CC6)OC6(CC6)C5)ncn4)c3c2)c1
InChIInChI=1S/C26H22N6O/c27-13-17-2-1-3-18(10-17)19-4-5-21-20(11-19)24(31-30-21)22-12-23(29-16-28-22)32-14-25(6-7-25)33-26(15-32)8-9-26/h1-5,10-12,16H,6-9,14-15H2,(H,30,31)
InChIKeyMPTQWCYJBAOFHS-UHFFFAOYSA-N
XLogP4.46
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile (CID 144694420) is 3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile is N#Cc1cccc(-c2ccc3[nH]nc(-c4cc(N5CC6(CC6)OC6(CC6)C5)ncn4)c3c2)c1.
What is the InChIKey of 3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile?
The InChIKey is MPTQWCYJBAOFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c27-13-17-2-1-3-18(10-17)19-4-5-21-20(11-19)24(31-30-21)22-12-23(29-16-28-22)32-14-25(6-7-25)33-26(15-32)8-9-26/h1-5,10-12,16H,6-9,14-15H2,(H,30,31).
What are the key properties of 3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile?
3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile has a molecular weight of 434.50 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile is sourced from PubChem (CID 144694420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).