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

C27H30N6OS — CID 138544669

IUPAC5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCSc1nc(N2CC3(C(C)(C)O)CC2C3)cc(-n2ncc3ccc(C4(C#N)CC5(CC5)C4)cc32)n1
InChIInChI=1S/C27H30N6OS/c1-24(2,34)27-10-19(11-27)32(16-27)21-9-22(31-23(30-21)35-3)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
InChIKeyDJLYCBRVGVEKLP-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.61
Rot. Bonds5

About 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 138544669) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
PubChem CID138544669
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC Name5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCSc1nc(N2CC3(C(C)(C)O)CC2C3)cc(-n2ncc3ccc(C4(C#N)CC5(CC5)C4)cc32)n1
InChIInChI=1S/C27H30N6OS/c1-24(2,34)27-10-19(11-27)32(16-27)21-9-22(31-23(30-21)35-3)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
InChIKeyDJLYCBRVGVEKLP-UHFFFAOYSA-N
XLogP4.61
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (CID 138544669) is 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is CSc1nc(N2CC3(C(C)(C)O)CC2C3)cc(-n2ncc3ccc(C4(C#N)CC5(CC5)C4)cc32)n1.
What is the InChIKey of 5-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The InChIKey is DJLYCBRVGVEKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-24(2,34)27-10-19(11-27)32(16-27)21-9-22(31-23(30-21)35-3)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-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 486.65 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 138544669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).