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

C20H23F3N6O — CID 118179300

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C20H23F3N6O/c1-19(2)7-14(3-4-16(19)30)28-17-12(8-24)10-26-18(29-17)27-11-13-9-25-6-5-15(13)20(21,22)23/h5-6,9-10,14,16,30H,3-4,7,11H2,1-2H3,(H2,26,27,28,29)/t14-,16+/m1/s1
InChIKeyAUQFRAINFQCKDW-ZBFHGGJFSA-N
MW420.44 g/mol
LogP3.73
Rot. Bonds5

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

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 118179300) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID118179300
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C20H23F3N6O/c1-19(2)7-14(3-4-16(19)30)28-17-12(8-24)10-26-18(29-17)27-11-13-9-25-6-5-15(13)20(21,22)23/h5-6,9-10,14,16,30H,3-4,7,11H2,1-2H3,(H2,26,27,28,29)/t14-,16+/m1/s1
InChIKeyAUQFRAINFQCKDW-ZBFHGGJFSA-N
XLogP3.73
TPSA106.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.73
H-Bond Donors ≤ 53
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-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile (CID 118179300) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile is CC1(C)C[C@H](Nc2nc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@@H]1O.
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is AUQFRAINFQCKDW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-19(2)7-14(3-4-16(19)30)28-17-12(8-24)10-26-18(29-17)27-11-13-9-25-6-5-15(13)20(21,22)23/h5-6,9-10,14,16,30H,3-4,7,11H2,1-2H3,(H2,26,27,28,29)/t14-,16+/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 420.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 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-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).