4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C31H39F3N6O2 — CID 58324875

IUPAC4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCN(C1CCC(O)CC1)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C31H39F3N6O2/c1-40(24-6-8-25(41)9-7-24)27-21-10-19-11-22(27)14-30(12-19,13-21)18-38-28-23(15-35)17-37-29(39-28)36-16-20-4-2-3-5-26(20)42-31(32,33)34/h2-5,17,19,21-22,24-25,27,41H,6-14,16,18H2,1H3,(H2,36,37,38,39)/t19?,21-,22+,24?,25?,27?,30?
InChIKeyZMYGYFHNTJXOEN-DVNBHJEZSA-N
MW584.69 g/mol
LogP5.70
Rot. Bonds9

About 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324875) has the molecular formula C31H39F3N6O2 and a molecular weight of 584.69 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324875
Molecular FormulaC31H39F3N6O2
Molecular Weight584.69 g/mol
Exact Mass584.31
IUPAC Name4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCN(C1CCC(O)CC1)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C31H39F3N6O2/c1-40(24-6-8-25(41)9-7-24)27-21-10-19-11-22(27)14-30(12-19,13-21)18-38-28-23(15-35)17-37-29(39-28)36-16-20-4-2-3-5-26(20)42-31(32,33)34/h2-5,17,19,21-22,24-25,27,41H,6-14,16,18H2,1H3,(H2,36,37,38,39)/t19?,21-,22+,24?,25?,27?,30?
InChIKeyZMYGYFHNTJXOEN-DVNBHJEZSA-N
XLogP5.70
TPSA106.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58324875) is 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is CN(C1CCC(O)CC1)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2.
What is the InChIKey of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is ZMYGYFHNTJXOEN-DVNBHJEZSA-N. The full InChI is InChI=1S/C31H39F3N6O2/c1-40(24-6-8-25(41)9-7-24)27-21-10-19-11-22(27)14-30(12-19,13-21)18-38-28-23(15-35)17-37-29(39-28)36-16-20-4-2-3-5-26(20)42-31(32,33)34/h2-5,17,19,21-22,24-25,27,41H,6-14,16,18H2,1H3,(H2,36,37,38,39)/t19?,21-,22+,24?,25?,27?,30?.
What are the key properties of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 584.69 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)-methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).