2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide

C25H32F3N7O4 — CID 91323934

IUPAC2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide
SMILESNC(=O)C[C@@H]1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C25H32F3N7O4/c26-25(27,28)39-21-4-2-1-3-18(21)13-31-24-32-14-20(35(37)38)23(33-24)30-12-16-5-7-19(8-6-16)34-10-9-17(15-34)11-22(29)36/h1-4,14,16-17,19H,5-13,15H2,(H2,29,36)(H2,30,31,32,33)/t16?,17-,19?/m0/s1
InChIKeyRCNQGRSUNNCYLZ-HFCFLWKCSA-N
MW551.57 g/mol
LogP4.06
Rot. Bonds11

About 2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide

2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide (PubChem CID 91323934) has the molecular formula C25H32F3N7O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is 2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide
PubChem CID91323934
Molecular FormulaC25H32F3N7O4
Molecular Weight551.57 g/mol
Exact Mass551.25
IUPAC Name2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide
SMILESNC(=O)C[C@@H]1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C25H32F3N7O4/c26-25(27,28)39-21-4-2-1-3-18(21)13-31-24-32-14-20(35(37)38)23(33-24)30-12-16-5-7-19(8-6-16)34-10-9-17(15-34)11-22(29)36/h1-4,14,16-17,19H,5-13,15H2,(H2,29,36)(H2,30,31,32,33)/t16?,17-,19?/m0/s1
InChIKeyRCNQGRSUNNCYLZ-HFCFLWKCSA-N
XLogP4.06
TPSA148.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.06
H-Bond Donors ≤ 53
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'}

Analyze 2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
CID 16728886
PKC-theta inhibitor
CID 10253430
N2-(2-methoxybenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10431115
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 134796089
1-[4-(Dimethylamino)pyrimidin-5-YL]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 53165529
N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53165603
N-[(2-Methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-YL)pyrimidin-5-YL]piperidine-4-carboxamide
CID 53165869
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 10094557
5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11605627
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951077
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951248
5-nitro-N4-piperidin-4-ylmethyl-N2-(2-trifluoromethoxy-benzyl)-pyridine-2,4-diamine
CID 11951249

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide (CID 91323934) is 2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide is NC(=O)C[C@@H]1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.
What is the InChIKey of 2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?
The InChIKey is RCNQGRSUNNCYLZ-HFCFLWKCSA-N. The full InChI is InChI=1S/C25H32F3N7O4/c26-25(27,28)39-21-4-2-1-3-18(21)13-31-24-32-14-20(35(37)38)23(33-24)30-12-16-5-7-19(8-6-16)34-10-9-17(15-34)11-22(29)36/h1-4,14,16-17,19H,5-13,15H2,(H2,29,36)(H2,30,31,32,33)/t16?,17-,19?/m0/s1.
What are the key properties of 2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?
2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide has a molecular weight of 551.57 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 91323934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).