5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate

C39H36BrF4N15O12 — CID 158803269

IUPAC5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1F.COC(=O)c1ncc(N)cc1F.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)O)c(F)c1.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H13FN6O4.C12H11FN6O4.C7H5BrFNO2.C7H7FN2O2/c1-24-12(22)9-6(14)2-5(4-17-9)18-13(23)20-10-7(21)3-8(15)19-11(10)16;13-5-1-4(3-16-8(5)11(21)22)17-12(23)19-9-6(20)2-7(14)18-10(9)15;1-12-7(11)6-5(9)2-4(8)3-10-6;1-12-7(11)6-5(8)2-4(9)3-10-6/h2,4,21H,3H2,1H3,(H3,15,16,19)(H2,18,20,23);1,3,20H,2H2,(H,21,22)(H3,14,15,18)(H2,17,19,23);2-3H,1H3;2-3H,9H2,1H3
InChIKeyBIVZUGZUFATDNS-UHFFFAOYSA-N
MW1062.71 g/mol
LogP3.54
Rot. Bonds8

About 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate

5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate (PubChem CID 158803269) has the molecular formula C39H36BrF4N15O12 and a molecular weight of 1062.71 g/mol. Its IUPAC name is 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate
PubChem CID158803269
Molecular FormulaC39H36BrF4N15O12
Molecular Weight1062.71 g/mol
Exact Mass1061.18
IUPAC Name5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1F.COC(=O)c1ncc(N)cc1F.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)O)c(F)c1.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H13FN6O4.C12H11FN6O4.C7H5BrFNO2.C7H7FN2O2/c1-24-12(22)9-6(14)2-5(4-17-9)18-13(23)20-10-7(21)3-8(15)19-11(10)16;13-5-1-4(3-16-8(5)11(21)22)17-12(23)19-9-6(20)2-7(14)18-10(9)15;1-12-7(11)6-5(9)2-4(8)3-10-6;1-12-7(11)6-5(8)2-4(9)3-10-6/h2,4,21H,3H2,1H3,(H3,15,16,19)(H2,18,20,23);1,3,20H,2H2,(H,21,22)(H3,14,15,18)(H2,17,19,23);2-3H,1H3;2-3H,9H2,1H3
InChIKeyBIVZUGZUFATDNS-UHFFFAOYSA-N
XLogP3.54
TPSA440.96 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.71
LogP ≤ 53.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate
CID 157163625
3-aminopiperidine-2,6-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158271643
Methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 158526359
5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate
CID 159374838
(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 159579739
5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate
CID 160780811
tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 161216234
5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]pyridine-2-carboxylic acid;5-aminopyridine-2-carboxylic acid;benzyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]pyridine-2-carboxylate;benzyl 5-aminopyridine-2-carboxylate
CID 161521421
tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromo-6-fluoropyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate
CID 161787635
tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-piperazin-1-ylpyridine-2-carboxylate
CID 163823016

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate?
The IUPAC name of 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate (CID 158803269) is 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate?
The canonical SMILES for 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate is COC(=O)c1ncc(Br)cc1F.COC(=O)c1ncc(N)cc1F.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)O)c(F)c1.[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)OC)c(F)c1.
What is the InChIKey of 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate?
The InChIKey is BIVZUGZUFATDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O4.C12H11FN6O4.C7H5BrFNO2.C7H7FN2O2/c1-24-12(22)9-6(14)2-5(4-17-9)18-13(23)20-10-7(21)3-8(15)19-11(10)16;13-5-1-4(3-16-8(5)11(21)22)17-12(23)19-9-6(20)2-7(14)18-10(9)15;1-12-7(11)6-5(9)2-4(8)3-10-6;1-12-7(11)6-5(8)2-4(9)3-10-6/h2,4,21H,3H2,1H3,(H3,15,16,19)(H2,18,20,23);1,3,20H,2H2,(H,21,22)(H3,14,15,18)(H2,17,19,23);2-3H,1H3;2-3H,9H2,1H3.
What are the key properties of 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate?
5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate has a molecular weight of 1062.71 g/mol, XLogP of 3.54, 8 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 158803269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).