lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide

C46H61Cl4LiN16O7 — CID 158661059

IUPAClithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2c(Cl)nc(C(N)=O)c(=O)n2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.CC[C@H]1CN(c2c(Cl)nc(C(N)=O)c(=O)n2C)CCN1C1CCNCC1.Nc1nc(Cl)ccc1C(=O)[O-].[Li+]
InChIInChI=1S/C23H30Cl2N8O3.C17H27ClN6O2.C6H5ClN2O2.Li/c1-3-13-12-32(21-18(25)29-17(20(27)34)23(36)30(21)2)10-11-33(13)14-6-8-31(9-7-14)22(35)15-4-5-16(24)28-19(15)26;1-3-11-10-23(8-9-24(11)12-4-6-20-7-5-12)16-14(18)21-13(15(19)25)17(26)22(16)2;7-4-2-1-3(6(10)11)5(8)9-4;/h4-5,13-14H,3,6-12H2,1-2H3,(H2,26,28)(H2,27,34);11-12,20H,3-10H2,1-2H3,(H2,19,25);1-2H,(H2,8,9)(H,10,11);/q;;;+1/p-1/t13-;11-;;/m00../s1
InChIKeyICTNAYGUNZQAQA-NFDAXMRKSA-M
MW1098.85 g/mol
LogP-1.76
Rot. Bonds10

About lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide

lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide (PubChem CID 158661059) has the molecular formula C46H61Cl4LiN16O7 and a molecular weight of 1098.85 g/mol. Its IUPAC name is lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide.

Molecular Properties

Compound Namelithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide
PubChem CID158661059
Molecular FormulaC46H61Cl4LiN16O7
Molecular Weight1098.85 g/mol
Exact Mass1096.38
IUPAC Namelithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2c(Cl)nc(C(N)=O)c(=O)n2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.CC[C@H]1CN(c2c(Cl)nc(C(N)=O)c(=O)n2C)CCN1C1CCNCC1.Nc1nc(Cl)ccc1C(=O)[O-].[Li+]
InChIInChI=1S/C23H30Cl2N8O3.C17H27ClN6O2.C6H5ClN2O2.Li/c1-3-13-12-32(21-18(25)29-17(20(27)34)23(36)30(21)2)10-11-33(13)14-6-8-31(9-7-14)22(35)15-4-5-16(24)28-19(15)26;1-3-11-10-23(8-9-24(11)12-4-6-20-7-5-12)16-14(18)21-13(15(19)25)17(26)22(16)2;7-4-2-1-3(6(10)11)5(8)9-4;/h4-5,13-14H,3,6-12H2,1-2H3,(H2,26,28)(H2,27,34);11-12,20H,3-10H2,1-2H3,(H2,19,25);1-2H,(H2,8,9)(H,10,11);/q;;;+1/p-1/t13-;11-;;/m00../s1
InChIKeyICTNAYGUNZQAQA-NFDAXMRKSA-M
XLogP-1.76
TPSA319.21 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.85
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide?
The IUPAC name of lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide (CID 158661059) is lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide.
What is the SMILES notation for lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide?
The canonical SMILES for lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide is CC[C@H]1CN(c2c(Cl)nc(C(N)=O)c(=O)n2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.CC[C@H]1CN(c2c(Cl)nc(C(N)=O)c(=O)n2C)CCN1C1CCNCC1.Nc1nc(Cl)ccc1C(=O)[O-].[Li+].
What is the InChIKey of lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide?
The InChIKey is ICTNAYGUNZQAQA-NFDAXMRKSA-M. The full InChI is InChI=1S/C23H30Cl2N8O3.C17H27ClN6O2.C6H5ClN2O2.Li/c1-3-13-12-32(21-18(25)29-17(20(27)34)23(36)30(21)2)10-11-33(13)14-6-8-31(9-7-14)22(35)15-4-5-16(24)28-19(15)26;1-3-11-10-23(8-9-24(11)12-4-6-20-7-5-12)16-14(18)21-13(15(19)25)17(26)22(16)2;7-4-2-1-3(6(10)11)5(8)9-4;/h4-5,13-14H,3,6-12H2,1-2H3,(H2,26,28)(H2,27,34);11-12,20H,3-10H2,1-2H3,(H2,19,25);1-2H,(H2,8,9)(H,10,11);/q;;;+1/p-1/t13-;11-;;/m00../s1.
What are the key properties of lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide?
lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide has a molecular weight of 1098.85 g/mol, XLogP of -1.76, 10 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide is sourced from PubChem (CID 158661059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).