4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile

C22H27F3N6O2 — CID 118182913

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCc3ccc(OCC(F)(F)F)nc3)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C22H27F3N6O2/c1-21(2)9-16(4-5-17(21)32)30-19-15(10-26)12-29-20(31-19)27-8-7-14-3-6-18(28-11-14)33-13-22(23,24)25/h3,6,11-12,16-17,32H,4-5,7-9,13H2,1-2H3,(H2,27,29,30,31)/t16-,17+/m1/s1
InChIKeyFWGGHQLXENXVCB-SJORKVTESA-N
MW464.49 g/mol
LogP3.69
Rot. Bonds8

About 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118182913) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID118182913
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCc3ccc(OCC(F)(F)F)nc3)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C22H27F3N6O2/c1-21(2)9-16(4-5-17(21)32)30-19-15(10-26)12-29-20(31-19)27-8-7-14-3-6-18(28-11-14)33-13-22(23,24)25/h3,6,11-12,16-17,32H,4-5,7-9,13H2,1-2H3,(H2,27,29,30,31)/t16-,17+/m1/s1
InChIKeyFWGGHQLXENXVCB-SJORKVTESA-N
XLogP3.69
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-[[4-[(4-Hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760724
3-{[4-(2-{[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}propan-1-ol
CID 19967010
4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 76760857
2-[[2-(4-Methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530277
2-[[2-(4-Methoxyanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 44530287
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)pyridin-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 118179300
4-[[4-[Difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 72705469
4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 76760702
6-[[4-(2,2-Difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile
CID 164623238
4-[(4-Hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile
CID 164624783
4-[(4-Hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile
CID 164626907
2-[[3-[[5-Fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
CID 44595410

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile (CID 118182913) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile is CC1(C)C[C@H](Nc2nc(NCCc3ccc(OCC(F)(F)F)nc3)ncc2C#N)CC[C@@H]1O.
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is FWGGHQLXENXVCB-SJORKVTESA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-21(2)9-16(4-5-17(21)32)30-19-15(10-26)12-29-20(31-19)27-8-7-14-3-6-18(28-11-14)33-13-22(23,24)25/h3,6,11-12,16-17,32H,4-5,7-9,13H2,1-2H3,(H2,27,29,30,31)/t16-,17+/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 464.49 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118182913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).