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

C32H41F3N6O2 — CID 58324771

IUPAC4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OCC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(O)CC1)[C@@H](C3)C2
InChIInChI=1S/C32H41F3N6O2/c33-32(34,35)19-43-27-4-2-1-3-22(27)16-38-30-39-17-25(14-36)29(41-30)40-18-31-11-21-9-23(12-31)28(24(10-21)13-31)37-15-20-5-7-26(42)8-6-20/h1-4,17,20-21,23-24,26,28,37,42H,5-13,15-16,18-19H2,(H2,38,39,40,41)/t20?,21?,23-,24+,26?,28?,31?
InChIKeyWHLBVEAMAQQLIY-ANSDIHOPSA-N
MW598.71 g/mol
LogP5.65
Rot. Bonds11

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

4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324771) has the molecular formula C32H41F3N6O2 and a molecular weight of 598.71 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324771
Molecular FormulaC32H41F3N6O2
Molecular Weight598.71 g/mol
Exact Mass598.32
IUPAC Name4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OCC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(O)CC1)[C@@H](C3)C2
InChIInChI=1S/C32H41F3N6O2/c33-32(34,35)19-43-27-4-2-1-3-22(27)16-38-30-39-17-25(14-36)29(41-30)40-18-31-11-21-9-23(12-31)28(24(10-21)13-31)37-15-20-5-7-26(42)8-6-20/h1-4,17,20-21,23-24,26,28,37,42H,5-13,15-16,18-19H2,(H2,38,39,40,41)/t20?,21?,23-,24+,26?,28?,31?
InChIKeyWHLBVEAMAQQLIY-ANSDIHOPSA-N
XLogP5.65
TPSA115.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)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-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58324771) is 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OCC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(O)CC1)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is WHLBVEAMAQQLIY-ANSDIHOPSA-N. The full InChI is InChI=1S/C32H41F3N6O2/c33-32(34,35)19-43-27-4-2-1-3-22(27)16-38-30-39-17-25(14-36)29(41-30)40-18-31-11-21-9-23(12-31)28(24(10-21)13-31)37-15-20-5-7-26(42)8-6-20/h1-4,17,20-21,23-24,26,28,37,42H,5-13,15-16,18-19H2,(H2,38,39,40,41)/t20?,21?,23-,24+,26?,28?,31?.
What are the key properties of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 598.71 g/mol, XLogP of 5.65, 11 rotatable bonds, 4 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-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).