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;hydroxide

C76H73N12NaO12 — CID 167658456

IUPACsodium;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;hydroxide
SMILESCOC(=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.[Na+].[OH-]
InChIInChI=1S/C29H30N4O5.C24H22N4O3.C23H20N4O3.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;;/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);;1H2/q;;;+1;/p-1
InChIKeyRPOCTPJLRKQULJ-UHFFFAOYSA-M
MW1369.48 g/mol
LogP7.72
Rot. Bonds19

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;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;hydroxide (PubChem CID 167658456) has the molecular formula C76H73N12NaO12 and a molecular weight of 1369.48 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;hydroxide.

Molecular Properties

Compound Namesodium;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;hydroxide
PubChem CID167658456
Molecular FormulaC76H73N12NaO12
Molecular Weight1369.48 g/mol
Exact Mass1368.54
IUPAC Namesodium;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;hydroxide
SMILESCOC(=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.[Na+].[OH-]
InChIInChI=1S/C29H30N4O5.C24H22N4O3.C23H20N4O3.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;;/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);;1H2/q;;;+1;/p-1
InChIKeyRPOCTPJLRKQULJ-UHFFFAOYSA-M
XLogP7.72
TPSA374.91 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001369.48
LogP ≤ 57.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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;hydroxide with MolForge

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Related Compounds

tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
lithium;sodium;2-[2-[[1-[3-(aminomethyl)phenyl]-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;methane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;2,2,2-trifluoroacetaldehyde;dihydroxide
CID 158828482
ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane
CID 146237176
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139562012
methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate
CID 153279614
2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid
CID 139561917
ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate
CID 158220314
methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate
CID 146237101
methyl 2-[2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 19698379
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766

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;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;hydroxide (CID 167658456) 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;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;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;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.[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;hydroxide?
The InChIKey is RPOCTPJLRKQULJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30N4O5.C24H22N4O3.C23H20N4O3.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;;/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);;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;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;hydroxide has a molecular weight of 1369.48 g/mol, XLogP of 7.72, 19 rotatable bonds, 7 hydrogen bond donors, and 19 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;hydroxide is sourced from PubChem (CID 167658456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).