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

C100H124F12N24O16 — CID 157229732

IUPACbis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol)
SMILESC[C@@H](CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.C[C@@H](CO)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/2C28H33F3N6O4.2C22H29F3N6O4/c2*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;2*1-14(13-32)29-17-8-6-15(7-9-17)10-26-20-18(31(33)34)12-28-21(30-20)27-11-16-4-2-3-5-19(16)35-22(23,24)25/h2*1-9,17,20,22-23,35,38H,10-16,18H2,(H2,32,33,34,36);2*2-5,12,14-15,17,29,32H,6-11,13H2,1H3,(H2,26,27,28,30)/t2*20?,22?,23-;2*14-,15?,17?/m0000/s1
InChIKeyATYPNOURRBXAMQ-DTHMPGNASA-N
MW2146.22 g/mol
LogP17.79
Rot. Bonds48

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

bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol) (PubChem CID 157229732) has the molecular formula C100H124F12N24O16 and a molecular weight of 2146.22 g/mol. Its IUPAC name is bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol).

Molecular Properties

Compound Namebis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol)
PubChem CID157229732
Molecular FormulaC100H124F12N24O16
Molecular Weight2146.22 g/mol
Exact Mass2144.94
IUPAC Namebis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol)
SMILESC[C@@H](CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.C[C@@H](CO)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/2C28H33F3N6O4.2C22H29F3N6O4/c2*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;2*1-14(13-32)29-17-8-6-15(7-9-17)10-26-20-18(31(33)34)12-28-21(30-20)27-11-16-4-2-3-5-19(16)35-22(23,24)25/h2*1-9,17,20,22-23,35,38H,10-16,18H2,(H2,32,33,34,36);2*2-5,12,14-15,17,29,32H,6-11,13H2,1H3,(H2,26,27,28,30)/t2*20?,22?,23-;2*14-,15?,17?/m0000/s1
InChIKeyATYPNOURRBXAMQ-DTHMPGNASA-N
XLogP17.79
TPSA537.88 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds48
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002146.22
LogP ≤ 517.79
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 bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol) with MolForge

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Related Compounds

N4-(4-amino-cyclohexylmethyl)-5-nitro-N2-(2-trifluoromethoxy-benzyl)-pyrimidine-2,4-diamine
CID 16202211
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
CID 25167444
5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167579
2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
CID 25167580
2-[[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol
CID 25167849
(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
4-N-[[4-(dimethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169062
4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169188
N4-{[trans-4-(benzylamino)cyclohexyl]methyl}-5-nitro-N2-[2-(trifluoromethoxy)benzyl]pyrimidine-2,4-diamine
CID 25169189
5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169190
4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169191

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol)?
The IUPAC name of bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol) (CID 157229732) is bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol).
What is the SMILES notation for bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol)?
The canonical SMILES for bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol) is C[C@@H](CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.C[C@@H](CO)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 bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol)?
The InChIKey is ATYPNOURRBXAMQ-DTHMPGNASA-N. The full InChI is InChI=1S/2C28H33F3N6O4.2C22H29F3N6O4/c2*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;2*1-14(13-32)29-17-8-6-15(7-9-17)10-26-20-18(31(33)34)12-28-21(30-20)27-11-16-4-2-3-5-19(16)35-22(23,24)25/h2*1-9,17,20,22-23,35,38H,10-16,18H2,(H2,32,33,34,36);2*2-5,12,14-15,17,29,32H,6-11,13H2,1H3,(H2,26,27,28,30)/t2*20?,22?,23-;2*14-,15?,17?/m0000/s1.
What are the key properties of bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol)?
bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol) has a molecular weight of 2146.22 g/mol, XLogP of 17.79, 48 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol);bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol) is sourced from PubChem (CID 157229732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).