4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C33H43F3N6O2 — CID 58324903

IUPAC4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(O)CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5OCC(F)(F)F)ncc2C#N)(C4)C3)CC1
InChIInChI=1S/C33H43F3N6O2/c1-31(43)8-6-21(7-9-31)16-38-28-24-10-22-11-25(28)14-32(12-22,13-24)19-41-29-26(15-37)18-40-30(42-29)39-17-23-4-2-3-5-27(23)44-20-33(34,35)36/h2-5,18,21-22,24-25,28,38,43H,6-14,16-17,19-20H2,1H3,(H2,39,40,41,42)/t21?,22?,24-,25+,28?,31?,32?
InChIKeyZBSCJXNZJSJDEA-HOENSDEXSA-N
MW612.74 g/mol
LogP6.04
Rot. Bonds11

About 4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324903) has the molecular formula C33H43F3N6O2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324903
Molecular FormulaC33H43F3N6O2
Molecular Weight612.74 g/mol
Exact Mass612.34
IUPAC Name4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(O)CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5OCC(F)(F)F)ncc2C#N)(C4)C3)CC1
InChIInChI=1S/C33H43F3N6O2/c1-31(43)8-6-21(7-9-31)16-38-28-24-10-22-11-25(28)14-32(12-22,13-24)19-41-29-26(15-37)18-40-30(42-29)39-17-23-4-2-3-5-27(23)44-20-33(34,35)36/h2-5,18,21-22,24-25,28,38,43H,6-14,16-17,19-20H2,1H3,(H2,39,40,41,42)/t21?,22?,24-,25+,28?,31?,32?
InChIKeyZBSCJXNZJSJDEA-HOENSDEXSA-N
XLogP6.04
TPSA115.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58324903) is 4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is CC1(O)CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5OCC(F)(F)F)ncc2C#N)(C4)C3)CC1.
What is the InChIKey of 4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is ZBSCJXNZJSJDEA-HOENSDEXSA-N. The full InChI is InChI=1S/C33H43F3N6O2/c1-31(43)8-6-21(7-9-31)16-38-28-24-10-22-11-25(28)14-32(12-22,13-24)19-41-29-26(15-37)18-40-30(42-29)39-17-23-4-2-3-5-27(23)44-20-33(34,35)36/h2-5,18,21-22,24-25,28,38,43H,6-14,16-17,19-20H2,1H3,(H2,39,40,41,42)/t21?,22?,24-,25+,28?,31?,32?.
What are the key properties of 4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 612.74 g/mol, XLogP of 6.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).