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

C29H37F3N6O2 — CID 58324743

IUPAC4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCN(CCCCO)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C29H37F3N6O2/c1-38(8-4-5-9-39)25-21-10-19-11-22(25)14-28(12-19,13-21)18-36-26-23(15-33)17-35-27(37-26)34-16-20-6-2-3-7-24(20)40-29(30,31)32/h2-3,6-7,17,19,21-22,25,39H,4-5,8-14,16,18H2,1H3,(H2,34,35,36,37)/t19?,21-,22+,25?,28?
InChIKeyUAXUCDSYVTXEJY-LNIPHHFTSA-N
MW558.65 g/mol
LogP5.17
Rot. Bonds12

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

4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324743) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324743
Molecular FormulaC29H37F3N6O2
Molecular Weight558.65 g/mol
Exact Mass558.29
IUPAC Name4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCN(CCCCO)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C29H37F3N6O2/c1-38(8-4-5-9-39)25-21-10-19-11-22(25)14-28(12-19,13-21)18-36-26-23(15-33)17-35-27(37-26)34-16-20-6-2-3-7-24(20)40-29(30,31)32/h2-3,6-7,17,19,21-22,25,39H,4-5,8-14,16,18H2,1H3,(H2,34,35,36,37)/t19?,21-,22+,25?,28?
InChIKeyUAXUCDSYVTXEJY-LNIPHHFTSA-N
XLogP5.17
TPSA106.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58324743) is 4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is CN(CCCCO)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2.
What is the InChIKey of 4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is UAXUCDSYVTXEJY-LNIPHHFTSA-N. The full InChI is InChI=1S/C29H37F3N6O2/c1-38(8-4-5-9-39)25-21-10-19-11-22(25)14-28(12-19,13-21)18-36-26-23(15-33)17-35-27(37-26)34-16-20-6-2-3-7-24(20)40-29(30,31)32/h2-3,6-7,17,19,21-22,25,39H,4-5,8-14,16,18H2,1H3,(H2,34,35,36,37)/t19?,21-,22+,25?,28?.
What are the key properties of 4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 558.65 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-[4-hydroxybutyl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).