4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate

C21H30N6O3S — CID 162327600

IUPAC4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate
SMILESCC1(C)C[C@H](Nc2nc(NCCc3ccc(S(N)=O)cc3)ncc2C#N)CC[C@@H]1O.O
InChIInChI=1S/C21H28N6O2S.H2O/c1-21(2)11-16(5-8-18(21)28)26-19-15(12-22)13-25-20(27-19)24-10-9-14-3-6-17(7-4-14)30(23)29;/h3-4,6-7,13,16,18,28H,5,8-11,23H2,1-2H3,(H2,24,25,26,27);1H2/t16-,18+,30?;/m1./s1
InChIKeyMLMFDNPIFZTMML-DCQOWXDFSA-N
MW446.58 g/mol
LogP1.51
Rot. Bonds7

About 4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate

4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate (PubChem CID 162327600) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate.

Molecular Properties

Compound Name4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate
PubChem CID162327600
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate
SMILESCC1(C)C[C@H](Nc2nc(NCCc3ccc(S(N)=O)cc3)ncc2C#N)CC[C@@H]1O.O
InChIInChI=1S/C21H28N6O2S.H2O/c1-21(2)11-16(5-8-18(21)28)26-19-15(12-22)13-25-20(27-19)24-10-9-14-3-6-17(7-4-14)30(23)29;/h3-4,6-7,13,16,18,28H,5,8-11,23H2,1-2H3,(H2,24,25,26,27);1H2/t16-,18+,30?;/m1./s1
InChIKeyMLMFDNPIFZTMML-DCQOWXDFSA-N
XLogP1.51
TPSA168.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile
CID 118179496
2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118179463
4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 131992254
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118182947
2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 123641050
2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118182882
2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen
CID 158215554
2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 126500532
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile
CID 118179379
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118182860
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
CID 160623895
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile
CID 118179388

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate?
The IUPAC name of 4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate (CID 162327600) is 4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate.
What is the SMILES notation for 4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate?
The canonical SMILES for 4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate is CC1(C)C[C@H](Nc2nc(NCCc3ccc(S(N)=O)cc3)ncc2C#N)CC[C@@H]1O.O.
What is the InChIKey of 4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate?
The InChIKey is MLMFDNPIFZTMML-DCQOWXDFSA-N. The full InChI is InChI=1S/C21H28N6O2S.H2O/c1-21(2)11-16(5-8-18(21)28)26-19-15(12-22)13-25-20(27-19)24-10-9-14-3-6-17(7-4-14)30(23)29;/h3-4,6-7,13,16,18,28H,5,8-11,23H2,1-2H3,(H2,24,25,26,27);1H2/t16-,18+,30?;/m1./s1.
What are the key properties of 4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate?
4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate has a molecular weight of 446.58 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate is sourced from PubChem (CID 162327600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).