sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide

C78H74F3N12NaO13 — CID 158598040

About sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide

sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 158598040) has the molecular formula C78H74F3N12NaO13 and a molecular weight of 1467.50 g/mol. Its IUPAC name is sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 158598040
• Molecular Formula: C78H74F3N12NaO13
• Molecular Weight: 1467.50 g/mol
• Exact Mass: 1466.53
• IUPAC Name: sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: COC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CN)c3)n1)C=CC2.COC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CNC(=O)OC(C)(C)C)c3)n1)C=CC2.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2C=CC3)c1.O=CC(F)(F)F.[Na+].[OH-]
• InChI: InChI=1S/C29H30N4O5.C24H22N4O3.C23H20N4O3.C2HF3O.Na.H2O/c1-29(2,3)38-28(36)30-17-18-9-7-11-20(15-18)25-21-12-8-14-23(21)31-26(33-25)27(35)32-22-13-6-5-10-19(22)16-24(34)37-4;1-31-21(29)13-16-7-2-3-10-19(16)27-24(30)23-26-20-11-5-9-18(20)22(28-23)17-8-4-6-15(12-17)14-25;24-13-14-5-3-7-16(11-14)21-17-8-4-10-19(17)25-22(27-21)23(30)26-18-9-2-1-6-15(18)12-20(28)29;3-2(4,5)1-6;;/h5-13,15H,14,16-17H2,1-4H3,(H,30,36)(H,32,35);2-10,12H,11,13-14,25H2,1H3,(H,27,30);1-9,11H,10,12-13,24H2,(H,26,30)(H,28,29);1H;;1H2/q;;;;+1;/p-1
• InChIKey: HVGXDGIRACHUMW-UHFFFAOYSA-M
• XLogP: 8.47
• TPSA: 391.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1467.50
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 158598040) is sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is COC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CN)c3)n1)C=CC2.COC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CNC(=O)OC(C)(C)C)c3)n1)C=CC2.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2C=CC3)c1.O=CC(F)(F)F.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is HVGXDGIRACHUMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30N4O5.C24H22N4O3.C23H20N4O3.C2HF3O.Na.H2O/c1-29(2,3)38-28(36)30-17-18-9-7-11-20(15-18)25-21-12-8-14-23(21)31-26(33-25)27(35)32-22-13-6-5-10-19(22)16-24(34)37-4;1-31-21(29)13-16-7-2-3-10-19(16)27-24(30)23-26-20-11-5-9-18(20)22(28-23)17-8-4-6-15(12-17)14-25;24-13-14-5-3-7-16(11-14)21-17-8-4-10-19(17)25-22(27-21)23(30)26-18-9-2-1-6-15(18)12-20(28)29;3-2(4,5)1-6;;/h5-13,15H,14,16-17H2,1-4H3,(H,30,36)(H,32,35);2-10,12H,11,13-14,25H2,1H3,(H,27,30);1-9,11H,10,12-13,24H2,(H,26,30)(H,28,29);1H;;1H2/q;;;;+1;/p-1.

What are the key properties of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 1467.50 g/mol, XLogP of 8.47, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 158598040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).