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

C29H35F3N6O2 — CID 58324864

IUPAC4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(N1CCC[C@H]1CO)[C@@H](C3)C2
InChIInChI=1S/C29H35F3N6O2/c30-29(31,32)40-24-6-2-1-4-19(24)14-34-27-35-15-22(13-33)26(37-27)36-17-28-10-18-8-20(11-28)25(21(9-18)12-28)38-7-3-5-23(38)16-39/h1-2,4,6,15,18,20-21,23,25,39H,3,5,7-12,14,16-17H2,(H2,34,35,36,37)/t18?,20-,21+,23-,25?,28?/m0/s1
InChIKeyZJXHSSWNLDIIDE-DKQUOPKZSA-N
MW556.63 g/mol
LogP4.92
Rot. Bonds9

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

4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324864) has the molecular formula C29H35F3N6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324864
Molecular FormulaC29H35F3N6O2
Molecular Weight556.63 g/mol
Exact Mass556.28
IUPAC Name4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(N1CCC[C@H]1CO)[C@@H](C3)C2
InChIInChI=1S/C29H35F3N6O2/c30-29(31,32)40-24-6-2-1-4-19(24)14-34-27-35-15-22(13-33)26(37-27)36-17-28-10-18-8-20(11-28)25(21(9-18)12-28)38-7-3-5-23(38)16-39/h1-2,4,6,15,18,20-21,23,25,39H,3,5,7-12,14,16-17H2,(H2,34,35,36,37)/t18?,20-,21+,23-,25?,28?/m0/s1
InChIKeyZJXHSSWNLDIIDE-DKQUOPKZSA-N
XLogP4.92
TPSA106.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

1-[(1R,3S)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]pyrrolidine-2-carboxylic acid
CID 67182783
4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 46182011
4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325191
N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide
CID 143949226
benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58325140
4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide
CID 58325080
tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate
CID 58324726
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324771
4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 143949291
4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 76761088
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325404
N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide
CID 177149908

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58324864) is 4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(N1CCC[C@H]1CO)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is ZJXHSSWNLDIIDE-DKQUOPKZSA-N. The full InChI is InChI=1S/C29H35F3N6O2/c30-29(31,32)40-24-6-2-1-4-19(24)14-34-27-35-15-22(13-33)26(37-27)36-17-28-10-18-8-20(11-28)25(21(9-18)12-28)38-7-3-5-23(38)16-39/h1-2,4,6,15,18,20-21,23,25,39H,3,5,7-12,14,16-17H2,(H2,34,35,36,37)/t18?,20-,21+,23-,25?,28?/m0/s1.
What are the key properties of 4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 556.63 g/mol, XLogP of 4.92, 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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).