4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide

C98H126F12N28O15 — CID 159551691

IUPAC4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCN(C)[C@@H]1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC(=O)C1CCCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC(=O)[C@@H]1CCCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)[C@H]1CCCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H32F3N7O4.C25H34F3N7O3.2C24H30F3N7O4/c26-25(27,28)39-21-6-2-1-4-17(21)13-31-24-32-14-20(35(37)38)23(33-24)30-12-16-7-9-19(10-8-16)34-11-3-5-18(15-34)22(29)36;1-33(2)20-11-12-34(16-20)19-9-7-17(8-10-19)13-29-23-21(35(36)37)15-31-24(32-23)30-14-18-5-3-4-6-22(18)38-25(26,27)28;2*25-24(26,27)38-20-6-2-1-4-16(20)13-30-23-31-14-19(34(36)37)22(32-23)29-12-15-7-9-17(10-8-15)33-11-3-5-18(33)21(28)35/h1-2,4,6,14,16,18-19H,3,5,7-13,15H2,(H2,29,36)(H2,30,31,32,33);3-6,15,17,19-20H,7-14,16H2,1-2H3,(H2,29,30,31,32);2*1-2,4,6,14-15,17-18H,3,5,7-13H2,(H2,28,35)(H2,29,30,31,32)/t;17?,19?,20-;2*15?,17?,18-/m.110/s1
InChIKeyMFLZQYNGIOJXEJ-KCIGNSKZSA-N
MW2164.24 g/mol
LogP16.20
Rot. Bonds40

About 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide

4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 159551691) has the molecular formula C98H126F12N28O15 and a molecular weight of 2164.24 g/mol. Its IUPAC name is 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
PubChem CID159551691
Molecular FormulaC98H126F12N28O15
Molecular Weight2164.24 g/mol
Exact Mass2162.98
IUPAC Name4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCN(C)[C@@H]1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC(=O)C1CCCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC(=O)[C@@H]1CCCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)[C@H]1CCCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H32F3N7O4.C25H34F3N7O3.2C24H30F3N7O4/c26-25(27,28)39-21-6-2-1-4-17(21)13-31-24-32-14-20(35(37)38)23(33-24)30-12-16-7-9-19(10-8-16)34-11-3-5-18(15-34)22(29)36;1-33(2)20-11-12-34(16-20)19-9-7-17(8-10-19)13-29-23-21(35(36)37)15-31-24(32-23)30-14-18-5-3-4-6-22(18)38-25(26,27)28;2*25-24(26,27)38-20-6-2-1-4-16(20)13-30-23-31-14-19(34(36)37)22(32-23)29-12-15-7-9-17(10-8-15)33-11-3-5-18(33)21(28)35/h1-2,4,6,14,16,18-19H,3,5,7-13,15H2,(H2,29,36)(H2,30,31,32,33);3-6,15,17,19-20H,7-14,16H2,1-2H3,(H2,29,30,31,32);2*1-2,4,6,14-15,17-18H,3,5,7-13H2,(H2,28,35)(H2,29,30,31,32)/t;17?,19?,20-;2*15?,17?,18-/m.110/s1
InChIKeyMFLZQYNGIOJXEJ-KCIGNSKZSA-N
XLogP16.20
TPSA554.31 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds40
Heavy Atoms153
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002164.24
LogP ≤ 516.20
H-Bond Donors ≤ 511
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 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide (CID 159551691) is 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide is CN(C)[C@@H]1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC(=O)C1CCCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC(=O)[C@@H]1CCCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)[C@H]1CCCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is MFLZQYNGIOJXEJ-KCIGNSKZSA-N. The full InChI is InChI=1S/C25H32F3N7O4.C25H34F3N7O3.2C24H30F3N7O4/c26-25(27,28)39-21-6-2-1-4-17(21)13-31-24-32-14-20(35(37)38)23(33-24)30-12-16-7-9-19(10-8-16)34-11-3-5-18(15-34)22(29)36;1-33(2)20-11-12-34(16-20)19-9-7-17(8-10-19)13-29-23-21(35(36)37)15-31-24(32-23)30-14-18-5-3-4-6-22(18)38-25(26,27)28;2*25-24(26,27)38-20-6-2-1-4-16(20)13-30-23-31-14-19(34(36)37)22(32-23)29-12-15-7-9-17(10-8-15)33-11-3-5-18(33)21(28)35/h1-2,4,6,14,16,18-19H,3,5,7-13,15H2,(H2,29,36)(H2,30,31,32,33);3-6,15,17,19-20H,7-14,16H2,1-2H3,(H2,29,30,31,32);2*1-2,4,6,14-15,17-18H,3,5,7-13H2,(H2,28,35)(H2,29,30,31,32)/t;17?,19?,20-;2*15?,17?,18-/m.110/s1.
What are the key properties of 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 2164.24 g/mol, XLogP of 16.20, 40 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159551691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).