tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate

C25H29F3N6O4 — CID 58325280

IUPACtert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CC(=O)CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)C1
InChIInChI=1S/C25H29F3N6O4/c1-24(2,3)38-23(36)34-9-8-16(15-34)10-19(35)14-30-21-18(11-29)13-32-22(33-21)31-12-17-6-4-5-7-20(17)37-25(26,27)28/h4-7,13,16H,8-10,12,14-15H2,1-3H3,(H2,30,31,32,33)/t16-/m1/s1
InChIKeyPWGAZKDEHIRONV-MRXNPFEDSA-N
MW534.54 g/mol
LogP4.49
Rot. Bonds9

About tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 58325280) has the molecular formula C25H29F3N6O4 and a molecular weight of 534.54 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID58325280
Molecular FormulaC25H29F3N6O4
Molecular Weight534.54 g/mol
Exact Mass534.22
IUPAC Nametert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CC(=O)CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)C1
InChIInChI=1S/C25H29F3N6O4/c1-24(2,3)38-23(36)34-9-8-16(15-34)10-19(35)14-30-21-18(11-29)13-32-22(33-21)31-12-17-6-4-5-7-20(17)37-25(26,27)28/h4-7,13,16H,8-10,12,14-15H2,1-3H3,(H2,30,31,32,33)/t16-/m1/s1
InChIKeyPWGAZKDEHIRONV-MRXNPFEDSA-N
XLogP4.49
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane
CID 143949167
tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate
CID 58324752
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
tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 69058155
4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 25167442
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-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324864
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride
CID 67184259
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179546
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate (CID 58325280) is tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CC(=O)CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is PWGAZKDEHIRONV-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29F3N6O4/c1-24(2,3)38-23(36)34-9-8-16(15-34)10-19(35)14-30-21-18(11-29)13-32-22(33-21)31-12-17-6-4-5-7-20(17)37-25(26,27)28/h4-7,13,16H,8-10,12,14-15H2,1-3H3,(H2,30,31,32,33)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 534.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58325280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).