4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile

C22H26F3N5O3S — CID 131992254

IUPAC4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@@H](Nc2nc(NCCc3ccc(S(=O)(=O)C(F)(F)F)cc3)ncc2C#N)CC[C@H]1O
InChIInChI=1S/C22H26F3N5O3S/c1-21(2)11-16(5-8-18(21)31)29-19-15(12-26)13-28-20(30-19)27-10-9-14-3-6-17(7-4-14)34(32,33)22(23,24)25/h3-4,6-7,13,16,18,31H,5,8-11H2,1-2H3,(H2,27,28,29,30)/t16-,18+/m0/s1
InChIKeyUQNXCLRXFOLYKQ-FUHWJXTLSA-N
MW497.54 g/mol
LogP3.65
Rot. Bonds7

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

4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 131992254) has the molecular formula C22H26F3N5O3S and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID131992254
Molecular FormulaC22H26F3N5O3S
Molecular Weight497.54 g/mol
Exact Mass497.17
IUPAC Name4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@@H](Nc2nc(NCCc3ccc(S(=O)(=O)C(F)(F)F)cc3)ncc2C#N)CC[C@H]1O
InChIInChI=1S/C22H26F3N5O3S/c1-21(2)11-16(5-8-18(21)31)29-19-15(12-26)13-28-20(30-19)27-10-9-14-3-6-17(7-4-14)34(32,33)22(23,24)25/h3-4,6-7,13,16,18,31H,5,8-11H2,1-2H3,(H2,27,28,29,30)/t16-,18+/m0/s1
InChIKeyUQNXCLRXFOLYKQ-FUHWJXTLSA-N
XLogP3.65
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile (CID 131992254) is 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile is CC1(C)C[C@@H](Nc2nc(NCCc3ccc(S(=O)(=O)C(F)(F)F)cc3)ncc2C#N)CC[C@H]1O.
What is the InChIKey of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is UQNXCLRXFOLYKQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H26F3N5O3S/c1-21(2)11-16(5-8-18(21)31)29-19-15(12-26)13-28-20(30-19)27-10-9-14-3-6-17(7-4-14)34(32,33)22(23,24)25/h3-4,6-7,13,16,18,31H,5,8-11H2,1-2H3,(H2,27,28,29,30)/t16-,18+/m0/s1.
What are the key properties of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 497.54 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-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 131992254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).