sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride

C88H124ClF4N20NaO16 — CID 158702433

About sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride

sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride (PubChem CID 158702433) has the molecular formula C88H124ClF4N20NaO16 and a molecular weight of 1852.52 g/mol. Its IUPAC name is sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride
• PubChem CID: 158702433
• Molecular Formula: C88H124ClF4N20NaO16
• Molecular Weight: 1852.52 g/mol
• Exact Mass: 1850.90
• IUPAC Name: sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride
• SMILES: C.C.C.C.C.C.C.C.CCOC(=O)c1cnn2ccc(N(C)Cc3cc(F)ccc3OCCNC(=O)OC(C)(C)C)nc12.CN(Cc1cc(F)ccc1OCCN)c1ccn2ncc(C(=O)O)c2n1.CN(Cc1cc(F)ccc1OCCNC(=O)OC(C)(C)C)c1ccn2ncc(C(=O)O)c2n1.CN1Cc2cc(F)ccc2OCCNC(=O)c2cnn3ccc1nc23.Cl.[Na+].[OH-]
• InChI: InChI=1S/C24H30FN5O5.C22H26FN5O5.C17H18FN5O3.C17H16FN5O2.8CH4.ClH.Na.H2O/c1-6-33-22(31)18-14-27-30-11-9-20(28-21(18)30)29(5)15-16-13-17(25)7-8-19(16)34-12-10-26-23(32)35-24(2,3)4;1-22(2,3)33-21(31)24-8-10-32-17-6-5-15(23)11-14(17)13-27(4)18-7-9-28-19(26-18)16(12-25-28)20(29)30;1-22(10-11-8-12(18)2-3-14(11)26-7-5-19)15-4-6-23-16(21-15)13(9-20-23)17(24)25;1-22-10-11-8-12(18)2-3-14(11)25-7-5-19-17(24)13-9-20-23-6-4-15(22)21-16(13)23;;;;;;;;;;;/h7-9,11,13-14H,6,10,12,15H2,1-5H3,(H,26,32);5-7,9,11-12H,8,10,13H2,1-4H3,(H,24,31)(H,29,30);2-4,6,8-9H,5,7,10,19H2,1H3,(H,24,25);2-4,6,8-9H,5,7,10H2,1H3,(H,19,24);8*1H4;1H;;1H2/q;;;;;;;;;;;;;+1;/p-1
• InChIKey: UGYXNZXMCCAHCC-UHFFFAOYSA-M
• XLogP: 12.20
• TPSA: 433.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1852.52
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride?

The IUPAC name of sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride (CID 158702433) is sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride.

What is the SMILES notation for sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride?

The canonical SMILES for sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride is C.C.C.C.C.C.C.C.CCOC(=O)c1cnn2ccc(N(C)Cc3cc(F)ccc3OCCNC(=O)OC(C)(C)C)nc12.CN(Cc1cc(F)ccc1OCCN)c1ccn2ncc(C(=O)O)c2n1.CN(Cc1cc(F)ccc1OCCNC(=O)OC(C)(C)C)c1ccn2ncc(C(=O)O)c2n1.CN1Cc2cc(F)ccc2OCCNC(=O)c2cnn3ccc1nc23.Cl.[Na+].[OH-].

What is the InChIKey of sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride?

The InChIKey is UGYXNZXMCCAHCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30FN5O5.C22H26FN5O5.C17H18FN5O3.C17H16FN5O2.8CH4.ClH.Na.H2O/c1-6-33-22(31)18-14-27-30-11-9-20(28-21(18)30)29(5)15-16-13-17(25)7-8-19(16)34-12-10-26-23(32)35-24(2,3)4;1-22(2,3)33-21(31)24-8-10-32-17-6-5-15(23)11-14(17)13-27(4)18-7-9-28-19(26-18)16(12-25-28)20(29)30;1-22(10-11-8-12(18)2-3-14(11)26-7-5-19)15-4-6-23-16(21-15)13(9-20-23)17(24)25;1-22-10-11-8-12(18)2-3-14(11)25-7-5-19-17(24)13-9-20-23-6-4-15(22)21-16(13)23;;;;;;;;;;;/h7-9,11,13-14H,6,10,12,15H2,1-5H3,(H,26,32);5-7,9,11-12H,8,10,13H2,1-4H3,(H,24,31)(H,29,30);2-4,6,8-9H,5,7,10,19H2,1H3,(H,24,25);2-4,6,8-9H,5,7,10H2,1H3,(H,19,24);8*1H4;1H;;1H2/q;;;;;;;;;;;;;+1;/p-1.

What are the key properties of sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride?

sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride has a molecular weight of 1852.52 g/mol, XLogP of 12.20, 24 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-[[2-(2-aminoethoxy)-5-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;hydroxide;hydrochloride is sourced from PubChem (CID 158702433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).