lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide

C47H47LiN8O7 — CID 167704201

About lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide

lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide (PubChem CID 167704201) has the molecular formula C47H47LiN8O7 and a molecular weight of 842.88 g/mol. Its IUPAC name is lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide
• PubChem CID: 167704201
• Molecular Formula: C47H47LiN8O7
• Molecular Weight: 842.88 g/mol
• Exact Mass: 842.37
• IUPAC Name: lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide
• SMILES: COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2c1CCC2.NCc1cccc(-c2nc3c(c(C(=O)Nc4ccccc4CC(=O)O)n2)CCC3)c1.[Li+].[OH-]
• InChI: InChI=1S/C24H24N4O3.C23H22N4O3.Li.H2O/c1-31-21(29)13-16-7-2-3-10-19(16)27-24(30)22-18-9-5-11-20(18)26-23(28-22)17-8-4-6-15(12-17)14-25;24-13-14-5-3-7-16(11-14)22-25-19-10-4-8-17(19)21(27-22)23(30)26-18-9-2-1-6-15(18)12-20(28)29;;/h2-4,6-8,10,12H,5,9,11,13-14,25H2,1H3,(H,27,30);1-3,5-7,9,11H,4,8,10,12-13,24H2,(H,26,30)(H,28,29);;1H2/q;;+1;/p-1
• InChIKey: YVWKJILPQQTODE-UHFFFAOYSA-M
• XLogP: 2.86
• TPSA: 255.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.88
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide?

The IUPAC name of lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide (CID 167704201) is lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide.

What is the SMILES notation for lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide?

The canonical SMILES for lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide is COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2c1CCC2.NCc1cccc(-c2nc3c(c(C(=O)Nc4ccccc4CC(=O)O)n2)CCC3)c1.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide?

The InChIKey is YVWKJILPQQTODE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N4O3.C23H22N4O3.Li.H2O/c1-31-21(29)13-16-7-2-3-10-19(16)27-24(30)22-18-9-5-11-20(18)26-23(28-22)17-8-4-6-15(12-17)14-25;24-13-14-5-3-7-16(11-14)22-25-19-10-4-8-17(19)21(27-22)23(30)26-18-9-2-1-6-15(18)12-20(28)29;;/h2-4,6-8,10,12H,5,9,11,13-14,25H2,1H3,(H,27,30);1-3,5-7,9,11H,4,8,10,12-13,24H2,(H,26,30)(H,28,29);;1H2/q;;+1;/p-1.

What are the key properties of lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide?

lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide has a molecular weight of 842.88 g/mol, XLogP of 2.86, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate;hydroxide is sourced from PubChem (CID 167704201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).