methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one

C23H21Cl2F3N8O3 — CID 145476622

IUPACmethyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.COC(=O)c1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3ncnn23)nc1N
InChIInChI=1S/C20H18Cl2N8O2.C3H3F3O/c1-32-19(31)13-4-5-16(29-18(13)23)24-6-7-25-20-28-15(9-17-26-10-27-30(17)20)12-3-2-11(21)8-14(12)22;1-2(7)3(4,5)6/h2-5,8-10H,6-7H2,1H3,(H,25,28)(H3,23,24,29);1H3
InChIKeyBFMDALGHNJPCRB-UHFFFAOYSA-N
MW585.37 g/mol
LogP4.52
Rot. Bonds7

About methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one

methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one (PubChem CID 145476622) has the molecular formula C23H21Cl2F3N8O3 and a molecular weight of 585.37 g/mol. Its IUPAC name is methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Namemethyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one
PubChem CID145476622
Molecular FormulaC23H21Cl2F3N8O3
Molecular Weight585.37 g/mol
Exact Mass584.11
IUPAC Namemethyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.COC(=O)c1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3ncnn23)nc1N
InChIInChI=1S/C20H18Cl2N8O2.C3H3F3O/c1-32-19(31)13-4-5-16(29-18(13)23)24-6-7-25-20-28-15(9-17-26-10-27-30(17)20)12-3-2-11(21)8-14(12)22;1-2(7)3(4,5)6/h2-5,8-10H,6-7H2,1H3,(H,25,28)(H3,23,24,29);1H3
InChIKeyBFMDALGHNJPCRB-UHFFFAOYSA-N
XLogP4.52
TPSA149.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.37
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one?
The IUPAC name of methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one (CID 145476622) is methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one?
The canonical SMILES for methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.COC(=O)c1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3ncnn23)nc1N.
What is the InChIKey of methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one?
The InChIKey is BFMDALGHNJPCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N8O2.C3H3F3O/c1-32-19(31)13-4-5-16(29-18(13)23)24-6-7-25-20-28-15(9-17-26-10-27-30(17)20)12-3-2-11(21)8-14(12)22;1-2(7)3(4,5)6/h2-5,8-10H,6-7H2,1H3,(H,25,28)(H3,23,24,29);1H3.
What are the key properties of methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one?
methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one has a molecular weight of 585.37 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 145476622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).