5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

C27H30N6O3S — CID 138545371

IUPAC5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)nc(S(C)(=O)=O)n1)C2
InChIInChI=1S/C27H30N6O3S/c1-24(2,34)27-10-19(11-27)32(16-27)21-9-22(31-23(30-21)37(3,35)36)33-20-8-18(5-4-17(20)12-29-33)26(15-28)13-25(14-26)6-7-25/h4-5,8-9,12,19,34H,6-7,10-11,13-14,16H2,1-3H3
InChIKeyPNDVMDCVOVTLEU-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.29
Rot. Bonds5

About 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 138545371) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
PubChem CID138545371
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Name5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)nc(S(C)(=O)=O)n1)C2
InChIInChI=1S/C27H30N6O3S/c1-24(2,34)27-10-19(11-27)32(16-27)21-9-22(31-23(30-21)37(3,35)36)33-20-8-18(5-4-17(20)12-29-33)26(15-28)13-25(14-26)6-7-25/h4-5,8-9,12,19,34H,6-7,10-11,13-14,16H2,1-3H3
InChIKeyPNDVMDCVOVTLEU-UHFFFAOYSA-N
XLogP3.29
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (CID 138545371) is 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)nc(S(C)(=O)=O)n1)C2.
What is the InChIKey of 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The InChIKey is PNDVMDCVOVTLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-24(2,34)27-10-19(11-27)32(16-27)21-9-22(31-23(30-21)37(3,35)36)33-20-8-18(5-4-17(20)12-29-33)26(15-28)13-25(14-26)6-7-25/h4-5,8-9,12,19,34H,6-7,10-11,13-14,16H2,1-3H3.
What are the key properties of 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 518.64 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfonylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 138545371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).