(2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

C27H32N6O2 — CID 156518460

IUPAC(2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESCOCc1nc(N2C[C@@H](C)C(C)(O)[C@@H](C)C2)cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)n1
InChIInChI=1S/C27H32N6O2/c1-17-12-32(13-18(2)25(17,3)34)23-10-24(31-22(30-23)14-35-4)33-21-9-20(6-5-19(21)11-29-33)27(16-28)15-26(27)7-8-26/h5-6,9-11,17-18,34H,7-8,12-15H2,1-4H3/t17-,18+,25?,27-/m1/s1
InChIKeyDUQPJNNVHQLGOT-JTYZAPBPSA-N
MW472.59 g/mol
LogP3.75
Rot. Bonds5

About (2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

(2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 156518460) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID156518460
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name(2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESCOCc1nc(N2C[C@@H](C)C(C)(O)[C@@H](C)C2)cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)n1
InChIInChI=1S/C27H32N6O2/c1-17-12-32(13-18(2)25(17,3)34)23-10-24(31-22(30-23)14-35-4)33-21-9-20(6-5-19(21)11-29-33)27(16-28)15-26(27)7-8-26/h5-6,9-11,17-18,34H,7-8,12-15H2,1-4H3/t17-,18+,25?,27-/m1/s1
InChIKeyDUQPJNNVHQLGOT-JTYZAPBPSA-N
XLogP3.75
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-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-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of (2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 156518460) is (2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for (2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for (2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is COCc1nc(N2C[C@@H](C)C(C)(O)[C@@H](C)C2)cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)n1.
What is the InChIKey of (2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is DUQPJNNVHQLGOT-JTYZAPBPSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-17-12-32(13-18(2)25(17,3)34)23-10-24(31-22(30-23)14-35-4)33-21-9-20(6-5-19(21)11-29-33)27(16-28)15-26(27)7-8-26/h5-6,9-11,17-18,34H,7-8,12-15H2,1-4H3/t17-,18+,25?,27-/m1/s1.
What are the key properties of (2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
(2S)-2-[1-[6-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile has a molecular weight of 472.59 g/mol, XLogP of 3.75, 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-[(3S,5R)-4-hydroxy-3,4,5-trimethylpiperidin-1-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 156518460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).