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

C25H27F3N4O2 — CID 58324898

IUPAC4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1CC1[C@@H]2CC3C[C@H]1CC(CO)(C3)C2
InChIInChI=1S/C25H27F3N4O2/c26-25(27,28)34-22-4-2-1-3-16(22)12-30-23-31-13-19(11-29)21(32-23)7-20-17-5-15-6-18(20)10-24(8-15,9-17)14-33/h1-4,13,15,17-18,20,33H,5-10,12,14H2,(H,30,31,32)/t15?,17-,18+,20?,24?
InChIKeyANAAUJXKSNUYET-DVPVWUSWSA-N
MW472.51 g/mol
LogP4.84
Rot. Bonds7

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

4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324898) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324898
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1CC1[C@@H]2CC3C[C@H]1CC(CO)(C3)C2
InChIInChI=1S/C25H27F3N4O2/c26-25(27,28)34-22-4-2-1-3-16(22)12-30-23-31-13-19(11-29)21(32-23)7-20-17-5-15-6-18(20)10-24(8-15,9-17)14-33/h1-4,13,15,17-18,20,33H,5-10,12,14H2,(H,30,31,32)/t15?,17-,18+,20?,24?
InChIKeyANAAUJXKSNUYET-DVPVWUSWSA-N
XLogP4.84
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3S,5R)-4-(2-hydroxyethylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325285
4-[[4-(2-Hydroxyethylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 75164988
4-[[4-[(4-Hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760724
4-[[4-(Oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760640
4-[[4-[(4-Aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760656
4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760742
4-[[4-(Propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76761020
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324717
2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetic acid
CID 58325197
4-[[4-(Cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760769
4-[[4-[(4-Hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 53378230
4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 53378341

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58324898) is 4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1CC1[C@@H]2CC3C[C@H]1CC(CO)(C3)C2.
What is the InChIKey of 4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is ANAAUJXKSNUYET-DVPVWUSWSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c26-25(27,28)34-22-4-2-1-3-16(22)12-30-23-31-13-19(11-29)21(32-23)7-20-17-5-15-6-18(20)10-24(8-15,9-17)14-33/h1-4,13,15,17-18,20,33H,5-10,12,14H2,(H,30,31,32)/t15?,17-,18+,20?,24?.
What are the key properties of 4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 472.51 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).