sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate

C56H63F6N14NaO9 — CID 162076392

IUPACsodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate
SMILESCN(Cc1cc(Oc2ccc3[nH]ccc3c2)ncn1)C(=O)OC(C)(C)C.[H-].[H]/N=C(\C=C(/NC)C(F)(F)F)NC(=O)Oc1ccccc1.[H]/N=C(\C=C(/NC)C(F)(F)F)NC(=O)n1ccc2cc(Oc3cc(CN(C)C(=O)OC(C)(C)C)ncn3)ccc21.[Na+]
InChIInChI=1S/C25H28F3N7O4.C19H22N4O3.C12H12F3N3O2.Na.H/c1-24(2,3)39-23(37)34(5)13-16-11-21(32-14-31-16)38-17-6-7-18-15(10-17)8-9-35(18)22(36)33-20(29)12-19(30-4)25(26,27)28;1-19(2,3)26-18(24)23(4)11-14-10-17(22-12-21-14)25-15-5-6-16-13(9-15)7-8-20-16;1-17-9(12(13,14)15)7-10(16)18-11(19)20-8-5-3-2-4-6-8;;/h6-12,14,30H,13H2,1-5H3,(H2,29,33,36);5-10,12,20H,11H2,1-4H3;2-7,17H,1H3,(H2,16,18,19);;/q;;;+1;-1/b19-12-;;9-7-;;
InChIKeySTBBOXVYGIFAOY-DUVVNSBWSA-N
MW1213.19 g/mol
LogP8.44
Rot. Bonds13

About sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate

sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate (PubChem CID 162076392) has the molecular formula C56H63F6N14NaO9 and a molecular weight of 1213.19 g/mol. Its IUPAC name is sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate.

Molecular Properties

Compound Namesodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate
PubChem CID162076392
Molecular FormulaC56H63F6N14NaO9
Molecular Weight1213.19 g/mol
Exact Mass1212.47
IUPAC Namesodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate
SMILESCN(Cc1cc(Oc2ccc3[nH]ccc3c2)ncn1)C(=O)OC(C)(C)C.[H-].[H]/N=C(\C=C(/NC)C(F)(F)F)NC(=O)Oc1ccccc1.[H]/N=C(\C=C(/NC)C(F)(F)F)NC(=O)n1ccc2cc(Oc3cc(CN(C)C(=O)OC(C)(C)C)ncn3)ccc21.[Na+]
InChIInChI=1S/C25H28F3N7O4.C19H22N4O3.C12H12F3N3O2.Na.H/c1-24(2,3)39-23(37)34(5)13-16-11-21(32-14-31-16)38-17-6-7-18-15(10-17)8-9-35(18)22(36)33-20(29)12-19(30-4)25(26,27)28;1-19(2,3)26-18(24)23(4)11-14-10-17(22-12-21-14)25-15-5-6-16-13(9-15)7-8-20-16;1-17-9(12(13,14)15)7-10(16)18-11(19)20-8-5-3-2-4-6-8;;/h6-12,14,30H,13H2,1-5H3,(H2,29,33,36);5-10,12,20H,11H2,1-4H3;2-7,17H,1H3,(H2,16,18,19);;/q;;;+1;-1/b19-12-;;9-7-;;
InChIKeySTBBOXVYGIFAOY-DUVVNSBWSA-N
XLogP8.44
TPSA289.01 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001213.19
LogP ≤ 58.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate with MolForge

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Related Compounds

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CID 10121709
5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-N-(3-(trifluoromethyl)phenyl)-1H-indole-1-carboxamide
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4-[7-(2-Methoxy-ethoxy)-quinazolin-4-yl]-piperazine-1-carboxylic acid [4-(1H-indol-5-yloxy)-phenyl]-amide
CID 10165712
4-[6-Methoxy-7-(2-methoxy-ethoxy)-quinazolin-4-yl]-piperazine-1-carboxylic acid [4-(1H-indol-5-yloxy)-phenyl]-amide
CID 10209993
N-(4-(3-(2-(2-(1-methylpyrrolidin-2-yl)ethylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 24983299
5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 46224241
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 46224242
5-(5,6,7,8-Tetrahydro-pyrido[3,4-d]pyrimidin-4-yloxy)-indole-1-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 46224262
N-(5-methyl-3-pyridinyl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394153
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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate?
The IUPAC name of sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate (CID 162076392) is sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate.
What is the SMILES notation for sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate?
The canonical SMILES for sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate is CN(Cc1cc(Oc2ccc3[nH]ccc3c2)ncn1)C(=O)OC(C)(C)C.[H-].[H]/N=C(\C=C(/NC)C(F)(F)F)NC(=O)Oc1ccccc1.[H]/N=C(\C=C(/NC)C(F)(F)F)NC(=O)n1ccc2cc(Oc3cc(CN(C)C(=O)OC(C)(C)C)ncn3)ccc21.[Na+].
What is the InChIKey of sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate?
The InChIKey is STBBOXVYGIFAOY-DUVVNSBWSA-N. The full InChI is InChI=1S/C25H28F3N7O4.C19H22N4O3.C12H12F3N3O2.Na.H/c1-24(2,3)39-23(37)34(5)13-16-11-21(32-14-31-16)38-17-6-7-18-15(10-17)8-9-35(18)22(36)33-20(29)12-19(30-4)25(26,27)28;1-19(2,3)26-18(24)23(4)11-14-10-17(22-12-21-14)25-15-5-6-16-13(9-15)7-8-20-16;1-17-9(12(13,14)15)7-10(16)18-11(19)20-8-5-3-2-4-6-8;;/h6-12,14,30H,13H2,1-5H3,(H2,29,33,36);5-10,12,20H,11H2,1-4H3;2-7,17H,1H3,(H2,16,18,19);;/q;;;+1;-1/b19-12-;;9-7-;;.
What are the key properties of sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate?
sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate has a molecular weight of 1213.19 g/mol, XLogP of 8.44, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate is sourced from PubChem (CID 162076392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).