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

C25H28N6O — CID 138550552

IUPAC5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)C1
InChIInChI=1S/C25H28N6O/c1-23(2,32)19-5-8-30(12-19)21-10-22(28-16-27-21)31-20-9-18(4-3-17(20)11-29-31)25(15-26)13-24(14-25)6-7-24/h3-4,9-11,16,19,32H,5-8,12-14H2,1-2H3/t19-/m1/s1
InChIKeyZLDGCNVJLNOXNX-LJQANCHMSA-N
MW428.54 g/mol
LogP3.75
Rot. Bonds4

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

5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 138550552) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
PubChem CID138550552
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)C1
InChIInChI=1S/C25H28N6O/c1-23(2,32)19-5-8-30(12-19)21-10-22(28-16-27-21)31-20-9-18(4-3-17(20)11-29-31)25(15-26)13-24(14-25)6-7-24/h3-4,9-11,16,19,32H,5-8,12-14H2,1-2H3/t19-/m1/s1
InChIKeyZLDGCNVJLNOXNX-LJQANCHMSA-N
XLogP3.75
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
CID 138550248
5-[1-[6-(6-Hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
CID 155557829
4-(1-(2-Aminopyrimidin-4-yl)-1H-indazol-6-yl)-2-methylbut-3-yn-2-ol
CID 60163908
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
5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
CID 138550388
US11161854, Example 4.22
CID 156518939
US11161854, Example 2.8-1
CID 138544189
US11161854, Example 4.16
CID 142556771
US11161854, Example 4.12-2
CID 157540275
4-[1-(6-aminopyrimidin-4-yl)-1H-indazol-6-yl]-2-methylbut-3-yn-2-ol
CID 60164283
US11161854, Example 5.5-1
CID 138544177
US11161854, Example 5.6-1
CID 138544350

Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (CID 138550552) is 5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)C1.
What is the InChIKey of 5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The InChIKey is ZLDGCNVJLNOXNX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28N6O/c1-23(2,32)19-5-8-30(12-19)21-10-22(28-16-27-21)31-20-9-18(4-3-17(20)11-29-31)25(15-26)13-24(14-25)6-7-24/h3-4,9-11,16,19,32H,5-8,12-14H2,1-2H3/t19-/m1/s1.
What are the key properties of 5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 428.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 138550552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).