4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile

C44H53F3N10O4 — CID 126504099

IUPAC4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(O)(CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1)c1ccc(O[C@H]2CC[C@@H](Nc3nc(NCCc4ccccc4OC(F)(F)F)ncc3C#N)CC2(C)C)cc1
InChIInChI=1S/C44H53F3N10O4/c1-41(2)20-31(12-16-35(41)58)54-38-29(23-49)25-52-40(57-38)53-26-43(5,59)30-10-14-33(15-11-30)60-36-17-13-32(21-42(36,3)4)55-37-28(22-48)24-51-39(56-37)50-19-18-27-8-6-7-9-34(27)61-44(45,46)47/h6-11,14-15,24-25,31-32,35-36,58-59H,12-13,16-21,26H2,1-5H3,(H2,50,51,55,56)(H2,52,53,54,57)/t31-,32-,35+,36+,43?/m1/s1
InChIKeyAKPXUPLMPGXLCM-ZTRYAZNVSA-N
MW842.97 g/mol
LogP7.67
Rot. Bonds15

About 4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile

4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 126504099) has the molecular formula C44H53F3N10O4 and a molecular weight of 842.97 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID126504099
Molecular FormulaC44H53F3N10O4
Molecular Weight842.97 g/mol
Exact Mass842.42
IUPAC Name4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(O)(CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1)c1ccc(O[C@H]2CC[C@@H](Nc3nc(NCCc4ccccc4OC(F)(F)F)ncc3C#N)CC2(C)C)cc1
InChIInChI=1S/C44H53F3N10O4/c1-41(2)20-31(12-16-35(41)58)54-38-29(23-49)25-52-40(57-38)53-26-43(5,59)30-10-14-33(15-11-30)60-36-17-13-32(21-42(36,3)4)55-37-28(22-48)24-51-39(56-37)50-19-18-27-8-6-7-9-34(27)61-44(45,46)47/h6-11,14-15,24-25,31-32,35-36,58-59H,12-13,16-21,26H2,1-5H3,(H2,50,51,55,56)(H2,52,53,54,57)/t31-,32-,35+,36+,43?/m1/s1
InChIKeyAKPXUPLMPGXLCM-ZTRYAZNVSA-N
XLogP7.67
TPSA206.18 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500842.97
LogP ≤ 57.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile (CID 126504099) is 4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile is CC(O)(CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1)c1ccc(O[C@H]2CC[C@@H](Nc3nc(NCCc4ccccc4OC(F)(F)F)ncc3C#N)CC2(C)C)cc1.
What is the InChIKey of 4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is AKPXUPLMPGXLCM-ZTRYAZNVSA-N. The full InChI is InChI=1S/C44H53F3N10O4/c1-41(2)20-31(12-16-35(41)58)54-38-29(23-49)25-52-40(57-38)53-26-43(5,59)30-10-14-33(15-11-30)60-36-17-13-32(21-42(36,3)4)55-37-28(22-48)24-51-39(56-37)50-19-18-27-8-6-7-9-34(27)61-44(45,46)47/h6-11,14-15,24-25,31-32,35-36,58-59H,12-13,16-21,26H2,1-5H3,(H2,50,51,55,56)(H2,52,53,54,57)/t31-,32-,35+,36+,43?/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 842.97 g/mol, XLogP of 7.67, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 126504099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).