(2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

C26H28N6OS — CID 175911545

IUPAC(2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESCSc1nc(N2CC3(C(C)(C)O)CC2C3)cc(-n2ncc3ccc([C@@]4(C#N)CC45CC5)cc32)n1
InChIInChI=1S/C26H28N6OS/c1-23(2,33)25-10-18(11-25)31(15-25)20-9-21(30-22(29-20)34-3)32-19-8-17(5-4-16(19)12-28-32)26(14-27)13-24(26)6-7-24/h4-5,8-9,12,18,33H,6-7,10-11,13,15H2,1-3H3/t18?,25?,26-/m0/s1
InChIKeyILQVAQPSBUABMO-JXURVNHXSA-N
MW472.62 g/mol
LogP4.22
Rot. Bonds5

About (2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

(2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 175911545) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is (2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name(2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID175911545
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name(2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESCSc1nc(N2CC3(C(C)(C)O)CC2C3)cc(-n2ncc3ccc([C@@]4(C#N)CC45CC5)cc32)n1
InChIInChI=1S/C26H28N6OS/c1-23(2,33)25-10-18(11-25)31(15-25)20-9-21(30-22(29-20)34-3)32-19-8-17(5-4-16(19)12-28-32)26(14-27)13-24(26)6-7-24/h4-5,8-9,12,18,33H,6-7,10-11,13,15H2,1-3H3/t18?,25?,26-/m0/s1
InChIKeyILQVAQPSBUABMO-JXURVNHXSA-N
XLogP4.22
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of (2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 175911545) is (2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for (2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for (2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is CSc1nc(N2CC3(C(C)(C)O)CC2C3)cc(-n2ncc3ccc([C@@]4(C#N)CC45CC5)cc32)n1.
What is the InChIKey of (2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is ILQVAQPSBUABMO-JXURVNHXSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-23(2,33)25-10-18(11-25)31(15-25)20-9-21(30-22(29-20)34-3)32-19-8-17(5-4-16(19)12-28-32)26(14-27)13-24(26)6-7-24/h4-5,8-9,12,18,33H,6-7,10-11,13,15H2,1-3H3/t18?,25?,26-/m0/s1.
What are the key properties of (2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
(2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile has a molecular weight of 472.62 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 175911545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).