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

C25H27F3N8O3 — CID 129239917

IUPAC2-N-[2-(dimethylamino)ethyl]-4-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
SMILESCc1c(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc(NCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C25H27F3N8O3/c1-15-20(23(39-14-25(26,27)28)33-22(21(15)36(37)38)29-11-12-34(2)3)32-24-30-10-9-18(31-24)17-13-35(4)19-8-6-5-7-16(17)19/h5-10,13H,11-12,14H2,1-4H3,(H,29,33)(H,30,31,32)
InChIKeyZUGKSPXYCMHLCQ-UHFFFAOYSA-N
MW544.54 g/mol
LogP4.91
Rot. Bonds10

About 2-N-[2-(dimethylamino)ethyl]-4-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]-4-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine (PubChem CID 129239917) has the molecular formula C25H27F3N8O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-4-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]-4-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
PubChem CID129239917
Molecular FormulaC25H27F3N8O3
Molecular Weight544.54 g/mol
Exact Mass544.22
IUPAC Name2-N-[2-(dimethylamino)ethyl]-4-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
SMILESCc1c(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc(NCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C25H27F3N8O3/c1-15-20(23(39-14-25(26,27)28)33-22(21(15)36(37)38)29-11-12-34(2)3)32-24-30-10-9-18(31-24)17-13-35(4)19-8-6-5-7-16(17)19/h5-10,13H,11-12,14H2,1-4H3,(H,29,33)(H,30,31,32)
InChIKeyZUGKSPXYCMHLCQ-UHFFFAOYSA-N
XLogP4.91
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(dimethylamino)ethyl]-4-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]-4-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine (CID 129239917) is 2-N-[2-(dimethylamino)ethyl]-4-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]-4-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]-4-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine is Cc1c(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc(NCCN(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-4-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 ZUGKSPXYCMHLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O3/c1-15-20(23(39-14-25(26,27)28)33-22(21(15)36(37)38)29-11-12-34(2)3)32-24-30-10-9-18(31-24)17-13-35(4)19-8-6-5-7-16(17)19/h5-10,13H,11-12,14H2,1-4H3,(H,29,33)(H,30,31,32).
What are the key properties of 2-N-[2-(dimethylamino)ethyl]-4-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]-4-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 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(dimethylamino)ethyl]-4-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 129239917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).