2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine

C25H27F3N8O3 — CID 118861429

IUPAC2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H27F3N8O3/c1-33(2)11-12-34(3)22-21(36(37)38)13-19(23(32-22)39-15-25(26,27)28)31-24-29-10-9-18(30-24)17-14-35(4)20-8-6-5-7-16(17)20/h5-10,13-14H,11-12,15H2,1-4H3,(H,29,30,31)
InChIKeyLZHJMXLAMKAISA-UHFFFAOYSA-N
MW544.54 g/mol
LogP4.62
Rot. Bonds10

About 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine

2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine (PubChem CID 118861429) has the molecular formula C25H27F3N8O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
PubChem CID118861429
Molecular FormulaC25H27F3N8O3
Molecular Weight544.54 g/mol
Exact Mass544.22
IUPAC Name2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H27F3N8O3/c1-33(2)11-12-34(3)22-21(36(37)38)13-19(23(32-22)39-15-25(26,27)28)31-24-29-10-9-18(30-24)17-14-35(4)20-8-6-5-7-16(17)20/h5-10,13-14H,11-12,15H2,1-4H3,(H,29,30,31)
InChIKeyLZHJMXLAMKAISA-UHFFFAOYSA-N
XLogP4.62
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-Methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336101
Alflutinib
CID 118861389
3-(5-ethoxy-2-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 71520979
3-(6-ethoxy-3-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 42602630
4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-7-(4-fluorophenyl)imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine
CID 44526847
7-Methyl-2-nitro-7-[[6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 50914080
2-nitro-6-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50914522
2-(4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,6-dimethylimidazo[4,5-c]pyridin-4-amine
CID 66678794
US10308667, Example 14
CID 134229442
US10308667, Example 17
CID 134229565
US10221173, Example 114
CID 135277052
6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11488138

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
The IUPAC name of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine (CID 118861429) is 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine.
What is the SMILES notation for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
The canonical SMILES for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine is CN(C)CCN(C)c1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
The InChIKey is LZHJMXLAMKAISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O3/c1-33(2)11-12-34(3)22-21(36(37)38)13-19(23(32-22)39-15-25(26,27)28)31-24-29-10-9-18(30-24)17-14-35(4)20-8-6-5-7-16(17)20/h5-10,13-14H,11-12,15H2,1-4H3,(H,29,30,31).
What are the key properties of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine has a molecular weight of 544.54 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine is sourced from PubChem (CID 118861429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).