3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane

C38H46F6N8O — CID 144627365

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane
SMILESCC.[H]/N=C(\C)c1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccon3)cn2)c(N(CC2CC2)CC2CC2)nc1NC(C)(C)C
InChIInChI=1S/C36H40F6N8O.C2H6/c1-21(43)29-13-25(32(46-31(29)47-34(2,3)4)49(17-22-5-6-22)18-23-7-8-23)20-50(33-44-15-26(16-45-33)30-9-10-51-48-30)19-24-11-27(35(37,38)39)14-28(12-24)36(40,41)42;1-2/h9-16,22-23,43H,5-8,17-20H2,1-4H3,(H,46,47);1-2H3/b43-21+;
InChIKeyYBMGTLOGFCGQRW-RDRVATDWSA-N
MW744.83 g/mol
LogP10.02
Rot. Bonds13

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane (PubChem CID 144627365) has the molecular formula C38H46F6N8O and a molecular weight of 744.83 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane
PubChem CID144627365
Molecular FormulaC38H46F6N8O
Molecular Weight744.83 g/mol
Exact Mass744.37
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane
SMILESCC.[H]/N=C(\C)c1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccon3)cn2)c(N(CC2CC2)CC2CC2)nc1NC(C)(C)C
InChIInChI=1S/C36H40F6N8O.C2H6/c1-21(43)29-13-25(32(46-31(29)47-34(2,3)4)49(17-22-5-6-22)18-23-7-8-23)20-50(33-44-15-26(16-45-33)30-9-10-51-48-30)19-24-11-27(35(37,38)39)14-28(12-24)36(40,41)42;1-2/h9-16,22-23,43H,5-8,17-20H2,1-4H3,(H,46,47);1-2H3/b43-21+;
InChIKeyYBMGTLOGFCGQRW-RDRVATDWSA-N
XLogP10.02
TPSA107.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane (CID 144627365) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane is CC.[H]/N=C(\C)c1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccon3)cn2)c(N(CC2CC2)CC2CC2)nc1NC(C)(C)C.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane?
The InChIKey is YBMGTLOGFCGQRW-RDRVATDWSA-N. The full InChI is InChI=1S/C36H40F6N8O.C2H6/c1-21(43)29-13-25(32(46-31(29)47-34(2,3)4)49(17-22-5-6-22)18-23-7-8-23)20-50(33-44-15-26(16-45-33)30-9-10-51-48-30)19-24-11-27(35(37,38)39)14-28(12-24)36(40,41)42;1-2/h9-16,22-23,43H,5-8,17-20H2,1-4H3,(H,46,47);1-2H3/b43-21+;.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane has a molecular weight of 744.83 g/mol, XLogP of 10.02, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-6-N-tert-butyl-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane is sourced from PubChem (CID 144627365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).