lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride

C55H65ClLiN21O10 — CID 167620576

IUPAClithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride
SMILESCC(=O)OCC(=O)N1CC(n2cc(-c3ccnc(Nc4cnn(C)c4)c3)cn2)C1.CC(=O)OCC(=O)O.Cl.Cn1cc(Nc2cc(-c3cnn(C4CN(C(=O)CO)C4)c3)ccn2)cn1.Cn1cc(Nc2cc(-c3cnn(C4CNC4)c3)ccn2)cn1.[Li+].[OH-]
InChIInChI=1S/C19H21N7O3.C17H19N7O2.C15H17N7.C4H6O4.ClH.Li.H2O/c1-13(27)29-12-19(28)25-10-17(11-25)26-8-15(6-22-26)14-3-4-20-18(5-14)23-16-7-21-24(2)9-16;1-22-8-14(6-19-22)21-16-4-12(2-3-18-16)13-5-20-24(7-13)15-9-23(10-15)17(26)11-25;1-21-10-13(6-18-21)20-15-4-11(2-3-17-15)12-5-19-22(9-12)14-7-16-8-14;1-3(5)8-2-4(6)7;;;/h3-9,17H,10-12H2,1-2H3,(H,20,23);2-8,15,25H,9-11H2,1H3,(H,18,21);2-6,9-10,14,16H,7-8H2,1H3,(H,17,20);2H2,1H3,(H,6,7);1H;;1H2/q;;;;;+1;/p-1
InChIKeyVMCIYKMWJLMNQX-UHFFFAOYSA-M
MW1222.66 g/mol
LogP0.62
Rot. Bonds17

About lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride

lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride (PubChem CID 167620576) has the molecular formula C55H65ClLiN21O10 and a molecular weight of 1222.66 g/mol. Its IUPAC name is lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride
PubChem CID167620576
Molecular FormulaC55H65ClLiN21O10
Molecular Weight1222.66 g/mol
Exact Mass1221.51
IUPAC Namelithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride
SMILESCC(=O)OCC(=O)N1CC(n2cc(-c3ccnc(Nc4cnn(C)c4)c3)cn2)C1.CC(=O)OCC(=O)O.Cl.Cn1cc(Nc2cc(-c3cnn(C4CN(C(=O)CO)C4)c3)ccn2)cn1.Cn1cc(Nc2cc(-c3cnn(C4CNC4)c3)ccn2)cn1.[Li+].[OH-]
InChIInChI=1S/C19H21N7O3.C17H19N7O2.C15H17N7.C4H6O4.ClH.Li.H2O/c1-13(27)29-12-19(28)25-10-17(11-25)26-8-15(6-22-26)14-3-4-20-18(5-14)23-16-7-21-24(2)9-16;1-22-8-14(6-19-22)21-16-4-12(2-3-18-16)13-5-20-24(7-13)15-9-23(10-15)17(26)11-25;1-21-10-13(6-18-21)20-15-4-11(2-3-17-15)12-5-19-22(9-12)14-7-16-8-14;1-3(5)8-2-4(6)7;;;/h3-9,17H,10-12H2,1-2H3,(H,20,23);2-8,15,25H,9-11H2,1H3,(H,18,21);2-6,9-10,14,16H,7-8H2,1H3,(H,17,20);2H2,1H3,(H,6,7);1H;;1H2/q;;;;;+1;/p-1
InChIKeyVMCIYKMWJLMNQX-UHFFFAOYSA-M
XLogP0.62
TPSA374.46 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.66
LogP ≤ 50.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride with MolForge

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Related Compounds

2-acetyloxyacetic acid;2-hydroxy-1-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;[2-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
CID 167567643
1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
CID 150528640
1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]butan-1-one
CID 151991771
4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 151093664
N-(1-methylpyrazol-4-yl)-4-(1-pyrrolidin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 150455915
N-[1-(azetidin-3-yl)pyrazol-4-yl]acetamide;hydrochloride
CID 142434812
4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine
CID 135356278
4-(dimethylamino)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidine-1-carboxamide
CID 167854454
N-(1-methylpyrazol-4-yl)-4-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 150212359
1-(2,2-difluoroethyl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidine-3-carboxamide
CID 167842832
4-tert-butyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperazine-1-carboxamide
CID 167767382
tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 123143106

Frequently Asked Questions

What is the IUPAC name of lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride?
The IUPAC name of lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride (CID 167620576) is lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride.
What is the SMILES notation for lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride?
The canonical SMILES for lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride is CC(=O)OCC(=O)N1CC(n2cc(-c3ccnc(Nc4cnn(C)c4)c3)cn2)C1.CC(=O)OCC(=O)O.Cl.Cn1cc(Nc2cc(-c3cnn(C4CN(C(=O)CO)C4)c3)ccn2)cn1.Cn1cc(Nc2cc(-c3cnn(C4CNC4)c3)ccn2)cn1.[Li+].[OH-].
What is the InChIKey of lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride?
The InChIKey is VMCIYKMWJLMNQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N7O3.C17H19N7O2.C15H17N7.C4H6O4.ClH.Li.H2O/c1-13(27)29-12-19(28)25-10-17(11-25)26-8-15(6-22-26)14-3-4-20-18(5-14)23-16-7-21-24(2)9-16;1-22-8-14(6-19-22)21-16-4-12(2-3-18-16)13-5-20-24(7-13)15-9-23(10-15)17(26)11-25;1-21-10-13(6-18-21)20-15-4-11(2-3-17-15)12-5-19-22(9-12)14-7-16-8-14;1-3(5)8-2-4(6)7;;;/h3-9,17H,10-12H2,1-2H3,(H,20,23);2-8,15,25H,9-11H2,1H3,(H,18,21);2-6,9-10,14,16H,7-8H2,1H3,(H,17,20);2H2,1H3,(H,6,7);1H;;1H2/q;;;;;+1;/p-1.
What are the key properties of lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride?
lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride has a molecular weight of 1222.66 g/mol, XLogP of 0.62, 17 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-acetyloxyacetic acid;4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;2-hydroxy-1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone;[2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-oxoethyl] acetate;hydroxide;hydrochloride is sourced from PubChem (CID 167620576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).