5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

C24H26N6O — CID 138550167

IUPAC5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCC(C)(O)C1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)C1
InChIInChI=1S/C24H26N6O/c1-22(2,31)18-10-29(11-18)20-8-21(27-15-26-20)30-19-7-17(4-3-16(19)9-28-30)24(14-25)12-23(13-24)5-6-23/h3-4,7-9,15,18,31H,5-6,10-13H2,1-2H3
InChIKeyCLGGBZMHTMEYRX-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.36
Rot. Bonds4

About 5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 138550167) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
PubChem CID138550167
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCC(C)(O)C1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)C1
InChIInChI=1S/C24H26N6O/c1-22(2,31)18-10-29(11-18)20-8-21(27-15-26-20)30-19-7-17(4-3-16(19)9-28-30)24(14-25)12-23(13-24)5-6-23/h3-4,7-9,15,18,31H,5-6,10-13H2,1-2H3
InChIKeyCLGGBZMHTMEYRX-UHFFFAOYSA-N
XLogP3.36
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (CID 138550167) is 5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is CC(C)(O)C1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)C1.
What is the InChIKey of 5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The InChIKey is CLGGBZMHTMEYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-22(2,31)18-10-29(11-18)20-8-21(27-15-26-20)30-19-7-17(4-3-16(19)9-28-30)24(14-25)12-23(13-24)5-6-23/h3-4,7-9,15,18,31H,5-6,10-13H2,1-2H3.
What are the key properties of 5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 138550167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).