4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile

C24H27F3N6O2 — CID 118182856

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCc3c[nH]c4ccc(OC(F)(F)F)cc34)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C24H27F3N6O2/c1-23(2)10-16(3-6-20(23)34)32-21-15(11-28)13-31-22(33-21)29-8-7-14-12-30-19-5-4-17(9-18(14)19)35-24(25,26)27/h4-5,9,12-13,16,20,30,34H,3,6-8,10H2,1-2H3,(H2,29,31,32,33)/t16-,20+/m1/s1
InChIKeyAEUYATPIXOSSPV-UZLBHIALSA-N
MW488.51 g/mol
LogP4.73
Rot. Bonds7

About 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118182856) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID118182856
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCc3c[nH]c4ccc(OC(F)(F)F)cc34)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C24H27F3N6O2/c1-23(2)10-16(3-6-20(23)34)32-21-15(11-28)13-31-22(33-21)29-8-7-14-12-30-19-5-4-17(9-18(14)19)35-24(25,26)27/h4-5,9,12-13,16,20,30,34H,3,6-8,10H2,1-2H3,(H2,29,31,32,33)/t16-,20+/m1/s1
InChIKeyAEUYATPIXOSSPV-UZLBHIALSA-N
XLogP4.73
TPSA118.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 118182856) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC1(C)C[C@H](Nc2nc(NCCc3c[nH]c4ccc(OC(F)(F)F)cc34)ncc2C#N)CC[C@@H]1O.
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is AEUYATPIXOSSPV-UZLBHIALSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-23(2)10-16(3-6-20(23)34)32-21-15(11-28)13-31-22(33-21)29-8-7-14-12-30-19-5-4-17(9-18(14)19)35-24(25,26)27/h4-5,9,12-13,16,20,30,34H,3,6-8,10H2,1-2H3,(H2,29,31,32,33)/t16-,20+/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 488.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118182856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).