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

C28H32F3N7O4 — CID 59845656

IUPAC(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@@H](Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C28H32F3N7O4/c29-28(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/h1-9,17,19,21-22,36H,10-16H2,(H2,32,39)(H2,33,34,35,37)/t19?,21?,22-/m1/s1
InChIKeyUMKQYRSILMAFFC-KITAHSCOSA-N
MW587.60 g/mol
LogP4.55
Rot. Bonds13

About (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-phenylpropanamide (PubChem CID 59845656) has the molecular formula C28H32F3N7O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is (2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide
PubChem CID59845656
Molecular FormulaC28H32F3N7O4
Molecular Weight587.60 g/mol
Exact Mass587.25
IUPAC Name(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@@H](Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C28H32F3N7O4/c29-28(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/h1-9,17,19,21-22,36H,10-16H2,(H2,32,39)(H2,33,34,35,37)/t19?,21?,22-/m1/s1
InChIKeyUMKQYRSILMAFFC-KITAHSCOSA-N
XLogP4.55
TPSA157.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide (CID 59845656) is (2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide is NC(=O)[C@@H](Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of (2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide?
The InChIKey is UMKQYRSILMAFFC-KITAHSCOSA-N. The full InChI is InChI=1S/C28H32F3N7O4/c29-28(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/h1-9,17,19,21-22,36H,10-16H2,(H2,32,39)(H2,33,34,35,37)/t19?,21?,22-/m1/s1.
What are the key properties of (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-phenylpropanamide has a molecular weight of 587.60 g/mol, XLogP of 4.55, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 59845656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).