sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide

C33H57FN9NaO11S — CID 159414763

IUPACsodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide
SMILESCC(C)(C)OC(=O)NCC(O)CNC(=O)OC(C)(C)C.CN1CC(Oc2cc(F)cc(NC(=O)Nc3cccnc3)c2)CN(C)S1(=O)=O.NCC(O)CN.[Na+].[OH-]
InChIInChI=1S/C17H20FN5O4S.C13H26N2O5.C3H10N2O.Na.H2O/c1-22-10-16(11-23(2)28(22,25)26)27-15-7-12(18)6-14(8-15)21-17(24)20-13-4-3-5-19-9-13;1-12(2,3)19-10(17)14-7-9(16)8-15-11(18)20-13(4,5)6;4-1-3(6)2-5;;/h3-9,16H,10-11H2,1-2H3,(H2,20,21,24);9,16H,7-8H2,1-6H3,(H,14,17)(H,15,18);3,6H,1-2,4-5H2;;1H2/q;;;+1;/p-1
InChIKeyLPAHWGMQPJMGBK-UHFFFAOYSA-M
MW829.93 g/mol
LogP-1.78
Rot. Bonds10

About sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide

sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide (PubChem CID 159414763) has the molecular formula C33H57FN9NaO11S and a molecular weight of 829.93 g/mol. Its IUPAC name is sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide.

Molecular Properties

Compound Namesodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide
PubChem CID159414763
Molecular FormulaC33H57FN9NaO11S
Molecular Weight829.93 g/mol
Exact Mass829.38
IUPAC Namesodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide
SMILESCC(C)(C)OC(=O)NCC(O)CNC(=O)OC(C)(C)C.CN1CC(Oc2cc(F)cc(NC(=O)Nc3cccnc3)c2)CN(C)S1(=O)=O.NCC(O)CN.[Na+].[OH-]
InChIInChI=1S/C17H20FN5O4S.C13H26N2O5.C3H10N2O.Na.H2O/c1-22-10-16(11-23(2)28(22,25)26)27-15-7-12(18)6-14(8-15)21-17(24)20-13-4-3-5-19-9-13;1-12(2,3)19-10(17)14-7-9(16)8-15-11(18)20-13(4,5)6;4-1-3(6)2-5;;/h3-9,16H,10-11H2,1-2H3,(H2,20,21,24);9,16H,7-8H2,1-6H3,(H,14,17)(H,15,18);3,6H,1-2,4-5H2;;1H2/q;;;+1;/p-1
InChIKeyLPAHWGMQPJMGBK-UHFFFAOYSA-M
XLogP-1.78
TPSA303.03 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.93
LogP ≤ 5-1.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide with MolForge

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Related Compounds

1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea
CID 87244404
N-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenoxy]propoxy]acetamide
CID 91489253
1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 67036695
1-[3-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 11551861
1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 11726617
1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 66677011
1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 51037834
1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 10000211
1-[3-(1-ethylsulfonylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66895195
1-[3-[1-acetyl-5-(methoxymethyl)pyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68982755
methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 90796328
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide?
The IUPAC name of sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide (CID 159414763) is sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide.
What is the SMILES notation for sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide?
The canonical SMILES for sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide is CC(C)(C)OC(=O)NCC(O)CNC(=O)OC(C)(C)C.CN1CC(Oc2cc(F)cc(NC(=O)Nc3cccnc3)c2)CN(C)S1(=O)=O.NCC(O)CN.[Na+].[OH-].
What is the InChIKey of sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide?
The InChIKey is LPAHWGMQPJMGBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20FN5O4S.C13H26N2O5.C3H10N2O.Na.H2O/c1-22-10-16(11-23(2)28(22,25)26)27-15-7-12(18)6-14(8-15)21-17(24)20-13-4-3-5-19-9-13;1-12(2,3)19-10(17)14-7-9(16)8-15-11(18)20-13(4,5)6;4-1-3(6)2-5;;/h3-9,16H,10-11H2,1-2H3,(H2,20,21,24);9,16H,7-8H2,1-6H3,(H,14,17)(H,15,18);3,6H,1-2,4-5H2;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide?
sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide has a molecular weight of 829.93 g/mol, XLogP of -1.78, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide is sourced from PubChem (CID 159414763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).