4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile

C54H72Cl2N10O6 — CID 158880518

IUPAC4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile
SMILES[2H]C([2H])([2H])OC[C@@H](C)NC1CCC(Cc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.[2H]C([2H])([2H])OC[C@H](C)NC1CCC(Cc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/2C27H36ClN5O3/c2*1-19(16-34-2)32-21-5-3-20(4-6-21)11-22-12-23(24(28)13-31-22)25-14-30-15-26(33-25)36-18-27(17-29)7-9-35-10-8-27/h2*12-15,19-21,32H,3-11,16,18H2,1-2H3/t2*19-,20?,21?/m10/s1/i2*2D3
InChIKeyJCYXYEMMMZNIED-KOPHFDJWSA-N
MW1034.18 g/mol
LogP9.23
Rot. Bonds22

About 4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile

4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile (PubChem CID 158880518) has the molecular formula C54H72Cl2N10O6 and a molecular weight of 1034.18 g/mol. Its IUPAC name is 4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile
PubChem CID158880518
Molecular FormulaC54H72Cl2N10O6
Molecular Weight1034.18 g/mol
Exact Mass1032.54
IUPAC Name4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile
SMILES[2H]C([2H])([2H])OC[C@@H](C)NC1CCC(Cc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.[2H]C([2H])([2H])OC[C@H](C)NC1CCC(Cc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/2C27H36ClN5O3/c2*1-19(16-34-2)32-21-5-3-20(4-6-21)11-22-12-23(24(28)13-31-22)25-14-30-15-26(33-25)36-18-27(17-29)7-9-35-10-8-27/h2*12-15,19-21,32H,3-11,16,18H2,1-2H3/t2*19-,20?,21?/m10/s1/i2*2D3
InChIKeyJCYXYEMMMZNIED-KOPHFDJWSA-N
XLogP9.23
TPSA204.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.18
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile
CID 77460757
4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide
CID 88920129
4-[[[5-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 159701830
4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 58127437
4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 159535805
4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile
CID 123573037
CID 88919844
CID 88919844
CID 88919842
CID 88919842
4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane
CID 161080184
1-[[[6-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
CID 158652653
4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile
CID 123865583
6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine
CID 58127214

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile (CID 158880518) is 4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile is [2H]C([2H])([2H])OC[C@@H](C)NC1CCC(Cc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.[2H]C([2H])([2H])OC[C@H](C)NC1CCC(Cc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile?
The InChIKey is JCYXYEMMMZNIED-KOPHFDJWSA-N. The full InChI is InChI=1S/2C27H36ClN5O3/c2*1-19(16-34-2)32-21-5-3-20(4-6-21)11-22-12-23(24(28)13-31-22)25-14-30-15-26(33-25)36-18-27(17-29)7-9-35-10-8-27/h2*12-15,19-21,32H,3-11,16,18H2,1-2H3/t2*19-,20?,21?/m10/s1/i2*2D3.
What are the key properties of 4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile?
4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile has a molecular weight of 1034.18 g/mol, XLogP of 9.23, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile is sourced from PubChem (CID 158880518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).