lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate

C41H42Cl3LiN10O7 — CID 159570778

IUPAClithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate
SMILESC.CCOC(=O)c1cc2cc(Cl)cn2cn1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc3cc(Cl)cn3cn2)c1.O.O=C(O)c1cc2cc(Cl)cn2cn1.[Li+].[OH-]
InChIInChI=1S/C22H21ClN6O.C10H9ClN2O2.C8H5ClN2O2.CH4.Li.2H2O/c1-13-5-21(24)28-14(2)20(13)10-26-22(30)15-3-4-25-17(6-15)8-18-9-19-7-16(23)11-29(19)12-27-18;1-2-15-10(14)9-4-8-3-7(11)5-13(8)6-12-9;9-5-1-6-2-7(8(12)13)10-4-11(6)3-5;;;;/h3-7,9,11-12H,8,10H2,1-2H3,(H2,24,28)(H,26,30);3-6H,2H2,1H3;1-4H,(H,12,13);1H4;;2*1H2/q;;;;+1;;/p-1
InChIKeyCXBGCAYUWPKVIW-UHFFFAOYSA-M
MW900.15 g/mol
LogP3.99
Rot. Bonds8

About lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate

lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate (PubChem CID 159570778) has the molecular formula C41H42Cl3LiN10O7 and a molecular weight of 900.15 g/mol. Its IUPAC name is lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate
PubChem CID159570778
Molecular FormulaC41H42Cl3LiN10O7
Molecular Weight900.15 g/mol
Exact Mass898.25
IUPAC Namelithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate
SMILESC.CCOC(=O)c1cc2cc(Cl)cn2cn1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc3cc(Cl)cn3cn2)c1.O.O=C(O)c1cc2cc(Cl)cn2cn1.[Li+].[OH-]
InChIInChI=1S/C22H21ClN6O.C10H9ClN2O2.C8H5ClN2O2.CH4.Li.2H2O/c1-13-5-21(24)28-14(2)20(13)10-26-22(30)15-3-4-25-17(6-15)8-18-9-19-7-16(23)11-29(19)12-27-18;1-2-15-10(14)9-4-8-3-7(11)5-13(8)6-12-9;9-5-1-6-2-7(8(12)13)10-4-11(6)3-5;;;;/h3-7,9,11-12H,8,10H2,1-2H3,(H2,24,28)(H,26,30);3-6H,2H2,1H3;1-4H,(H,12,13);1H4;;2*1H2/q;;;;+1;;/p-1
InChIKeyCXBGCAYUWPKVIW-UHFFFAOYSA-M
XLogP3.99
TPSA257.90 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.15
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate with MolForge

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Related Compounds

6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-4-(cyclobutylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 123282781
6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide
CID 123629570
6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide
CID 144881667
6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 144881750
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-4-pyridinyl]-5-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;1-[2-(dimethylamino)-4-pyridinyl]-5-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-6-methylindolizine-7-carboxylic acid;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-5-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-6-methylindolizine-7-carboxylate;hydrochloride
CID 157301092
tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
CID 157413350
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate;molecular hydrogen
CID 160015753
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 2-[[2-chloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]methyl]pyridine-4-carboxylate
CID 157122465
4-[2-(3-Chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate
CID 157410103
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]imidazo[1,5-a]pyridine-1-carboxamide;3-[(3-chloroquinolin-6-yl)methyl]imidazo[1,5-a]pyridine-1-carboxylic acid
CID 157481211
lithium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;iodomethane;6-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-morpholin-4-ylethyl)indolizine-7-carboxylic acid;oxolane;propan-2-yl 6-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-morpholin-4-ylethyl)indolizine-7-carboxylate;propan-2-yl 6-methyl-5-(1-morpholin-4-ylethyl)-2-(6-piperazin-1-yl-3-pyridinyl)indolizine-7-carboxylate;hydroxide;hydrochloride
CID 157481344
Ethyl 3-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-methylindole-2-carboxylate;ethyl 1-methyl-3-piperidin-4-ylindole-2-carboxylate
CID 157892119

Frequently Asked Questions

What is the IUPAC name of lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate?
The IUPAC name of lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate (CID 159570778) is lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate.
What is the SMILES notation for lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate?
The canonical SMILES for lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate is C.CCOC(=O)c1cc2cc(Cl)cn2cn1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc3cc(Cl)cn3cn2)c1.O.O=C(O)c1cc2cc(Cl)cn2cn1.[Li+].[OH-].
What is the InChIKey of lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate?
The InChIKey is CXBGCAYUWPKVIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21ClN6O.C10H9ClN2O2.C8H5ClN2O2.CH4.Li.2H2O/c1-13-5-21(24)28-14(2)20(13)10-26-22(30)15-3-4-25-17(6-15)8-18-9-19-7-16(23)11-29(19)12-27-18;1-2-15-10(14)9-4-8-3-7(11)5-13(8)6-12-9;9-5-1-6-2-7(8(12)13)10-4-11(6)3-5;;;;/h3-7,9,11-12H,8,10H2,1-2H3,(H2,24,28)(H,26,30);3-6H,2H2,1H3;1-4H,(H,12,13);1H4;;2*1H2/q;;;;+1;;/p-1.
What are the key properties of lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate?
lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate has a molecular weight of 900.15 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(6-chloropyrrolo[1,2-c]pyrimidin-3-yl)methyl]pyridine-4-carboxamide;6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid;ethyl 6-chloropyrrolo[1,2-c]pyrimidine-3-carboxylate;methane;hydroxide;hydrate is sourced from PubChem (CID 159570778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).