tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate

C34H39F3N8O6 — CID 69201995

IUPACtert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOCC(C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2CC[C@H](C)N2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C34H39F3N8O6/c1-17(16-49-6)39-31-42-23(15-26(43-31)50-25-9-7-8-21-27(25)44-28(38)30(47)40-21)20-12-11-19(34(35,36)37)14-22(20)41-29(46)24-13-10-18(2)45(24)32(48)51-33(3,4)5/h7-9,11-12,14-15,17-18,24H,10,13,16H2,1-6H3,(H2,38,44)(H,40,47)(H,41,46)(H,39,42,43)/t17?,18-,24-/m0/s1
InChIKeyXUHZMPMHNRFYDQ-SLLFDQQSSA-N
MW712.73 g/mol
LogP5.95
Rot. Bonds9

About tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 69201995) has the molecular formula C34H39F3N8O6 and a molecular weight of 712.73 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID69201995
Molecular FormulaC34H39F3N8O6
Molecular Weight712.73 g/mol
Exact Mass712.29
IUPAC Nametert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOCC(C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2CC[C@H](C)N2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C34H39F3N8O6/c1-17(16-49-6)39-31-42-23(15-26(43-31)50-25-9-7-8-21-27(25)44-28(38)30(47)40-21)20-12-11-19(34(35,36)37)14-22(20)41-29(46)24-13-10-18(2)45(24)32(48)51-33(3,4)5/h7-9,11-12,14-15,17-18,24H,10,13,16H2,1-6H3,(H2,38,44)(H,40,47)(H,41,46)(H,39,42,43)/t17?,18-,24-/m0/s1
InChIKeyXUHZMPMHNRFYDQ-SLLFDQQSSA-N
XLogP5.95
TPSA186.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.73
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 69201887
(2R)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)piperidine-2-carboxamide
CID 69330699
(2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
CID 58691421
(2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
CID 69330738
3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 58612037
3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 24860064
3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 58612058
tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 91284288
(2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidine-2-carboxamide
CID 87785992
tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58691339
3-amino-5-[2-[2-methylpropyl-[[1-(2-methylpropyl)piperidin-2-yl]methyl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 69203292
(2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 91401714

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate (CID 69201995) is tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate is COCC(C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2CC[C@H](C)N2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is XUHZMPMHNRFYDQ-SLLFDQQSSA-N. The full InChI is InChI=1S/C34H39F3N8O6/c1-17(16-49-6)39-31-42-23(15-26(43-31)50-25-9-7-8-21-27(25)44-28(38)30(47)40-21)20-12-11-19(34(35,36)37)14-22(20)41-29(46)24-13-10-18(2)45(24)32(48)51-33(3,4)5/h7-9,11-12,14-15,17-18,24H,10,13,16H2,1-6H3,(H2,38,44)(H,40,47)(H,41,46)(H,39,42,43)/t17?,18-,24-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 712.73 g/mol, XLogP of 5.95, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69201995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).