(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol

C112H130F12N26O16 — CID 157331930

IUPAC(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol
SMILESNC(=O)[C@@H](Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)[C@H](Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N[C@@H](CO)Cc2ccccc2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N[C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/2C28H32F3N7O4.2C28H33F3N6O4/c2*29-28(30,31)42-24-9-5-4-8-20(24)16-34-27-35-17-23(38(40)41)26(37-27)33-15-19-10-12-21(13-11-19)36-22(25(32)39)14-18-6-2-1-3-7-18;2*29-28(30,31)41-25-9-5-4-8-21(25)16-33-27-34-17-24(37(39)40)26(36-27)32-15-20-10-12-22(13-11-20)35-23(18-38)14-19-6-2-1-3-7-19/h2*1-9,17,19,21-22,36H,10-16H2,(H2,32,39)(H2,33,34,35,37);2*1-9,17,20,22-23,35,38H,10-16,18H2,(H2,32,33,34,36)/t2*19?,21?,22-;2*20?,22?,23-/m1010/s1
InChIKeyBFJUZSBEZSROBZ-LDIAVOPUSA-N
MW2324.41 g/mol
LogP19.22
Rot. Bonds52

About (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol

(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol (PubChem CID 157331930) has the molecular formula C112H130F12N26O16 and a molecular weight of 2324.41 g/mol. Its IUPAC name is (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol
PubChem CID157331930
Molecular FormulaC112H130F12N26O16
Molecular Weight2324.41 g/mol
Exact Mass2323.00
IUPAC Name(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol
SMILESNC(=O)[C@@H](Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)[C@H](Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N[C@@H](CO)Cc2ccccc2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N[C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/2C28H32F3N7O4.2C28H33F3N6O4/c2*29-28(30,31)42-24-9-5-4-8-20(24)16-34-27-35-17-23(38(40)41)26(37-27)33-15-19-10-12-21(13-11-19)36-22(25(32)39)14-18-6-2-1-3-7-18;2*29-28(30,31)41-25-9-5-4-8-21(25)16-33-27-34-17-24(37(39)40)26(36-27)32-15-20-10-12-22(13-11-20)35-23(18-38)14-19-6-2-1-3-7-19/h2*1-9,17,19,21-22,36H,10-16H2,(H2,32,39)(H2,33,34,35,37);2*1-9,17,20,22-23,35,38H,10-16,18H2,(H2,32,33,34,36)/t2*19?,21?,22-;2*20?,22?,23-/m1010/s1
InChIKeyBFJUZSBEZSROBZ-LDIAVOPUSA-N
XLogP19.22
TPSA583.60 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds52
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002324.41
LogP ≤ 519.22
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol with MolForge

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Related Compounds

2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
CID 25167580
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide
CID 25167711
(1R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol
CID 25167984
(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol
CID 25167985
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol
CID 57885524
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol
CID 57885560
1-[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide
CID 57885563
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide
CID 57885619
(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol
CID 57885654
1-[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol
CID 57885723
1-[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol
CID 57885774
(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide
CID 59845656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol (CID 157331930) is (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol is NC(=O)[C@@H](Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)[C@H](Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N[C@@H](CO)Cc2ccccc2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N[C@H](CO)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol?
The InChIKey is BFJUZSBEZSROBZ-LDIAVOPUSA-N. The full InChI is InChI=1S/2C28H32F3N7O4.2C28H33F3N6O4/c2*29-28(30,31)42-24-9-5-4-8-20(24)16-34-27-35-17-23(38(40)41)26(37-27)33-15-19-10-12-21(13-11-19)36-22(25(32)39)14-18-6-2-1-3-7-18;2*29-28(30,31)41-25-9-5-4-8-21(25)16-33-27-34-17-24(37(39)40)26(36-27)32-15-20-10-12-22(13-11-20)35-23(18-38)14-19-6-2-1-3-7-19/h2*1-9,17,19,21-22,36H,10-16H2,(H2,32,39)(H2,33,34,35,37);2*1-9,17,20,22-23,35,38H,10-16,18H2,(H2,32,33,34,36)/t2*19?,21?,22-;2*20?,22?,23-/m1010/s1.
What are the key properties of (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol?
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol has a molecular weight of 2324.41 g/mol, XLogP of 19.22, 52 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 157331930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).