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

C21H25F3N6O2 — CID 126500513

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCc3cccnc3OCC(F)(F)F)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C21H25F3N6O2/c1-20(2)8-15(5-6-16(20)31)29-17-14(9-25)11-28-19(30-17)27-10-13-4-3-7-26-18(13)32-12-21(22,23)24/h3-4,7,11,15-16,31H,5-6,8,10,12H2,1-2H3,(H2,27,28,29,30)/t15-,16+/m1/s1
InChIKeyICZBIFWFQAJBIX-CVEARBPZSA-N
MW450.47 g/mol
LogP3.65
Rot. Bonds7

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

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 126500513) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID126500513
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCc3cccnc3OCC(F)(F)F)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C21H25F3N6O2/c1-20(2)8-15(5-6-16(20)31)29-17-14(9-25)11-28-19(30-17)27-10-13-4-3-7-26-18(13)32-12-21(22,23)24/h3-4,7,11,15-16,31H,5-6,8,10,12H2,1-2H3,(H2,27,28,29,30)/t15-,16+/m1/s1
InChIKeyICZBIFWFQAJBIX-CVEARBPZSA-N
XLogP3.65
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile (CID 126500513) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile is CC1(C)C[C@H](Nc2nc(NCc3cccnc3OCC(F)(F)F)ncc2C#N)CC[C@@H]1O.
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is ICZBIFWFQAJBIX-CVEARBPZSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c1-20(2)8-15(5-6-16(20)31)29-17-14(9-25)11-28-19(30-17)27-10-13-4-3-7-26-18(13)32-12-21(22,23)24/h3-4,7,11,15-16,31H,5-6,8,10,12H2,1-2H3,(H2,27,28,29,30)/t15-,16+/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 450.47 g/mol, XLogP of 3.65, 7 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-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 126500513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).