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

C26H28N6O2 — CID 138550530

IUPAC(2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESCOc1nc(N2CC3(C(C)(C)O)CC2C3)cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)n1
InChIInChI=1S/C26H28N6O2/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-/m1/s1
InChIKeyYUCYKCFRIHYZLH-UQDURWBFSA-N
MW456.55 g/mol
LogP3.51
Rot. Bonds5

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

(2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 138550530) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID138550530
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name(2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESCOc1nc(N2CC3(C(C)(C)O)CC2C3)cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)n1
InChIInChI=1S/C26H28N6O2/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-/m1/s1
InChIKeyYUCYKCFRIHYZLH-UQDURWBFSA-N
XLogP3.51
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-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 (2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of (2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 138550530) is (2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for (2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for (2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is COc1nc(N2CC3(C(C)(C)O)CC2C3)cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)n1.
What is the InChIKey of (2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is YUCYKCFRIHYZLH-UQDURWBFSA-N. The full InChI is InChI=1S/C26H28N6O2/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-/m1/s1.
What are the key properties of (2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
(2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 138550530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).