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

C36H40F6N8O — CID 134189208

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
SMILES[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/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/h9-16,22-23,43H,5-8,17-20H2,1-4H3,(H,46,47)/b43-21+
InChIKeyFQOBFNCDYWQLQS-DLUHTUDBSA-N
MW714.76 g/mol
LogP9.00
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

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 (PubChem CID 134189208) has the molecular formula C36H40F6N8O and a molecular weight of 714.76 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.

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
PubChem CID134189208
Molecular FormulaC36H40F6N8O
Molecular Weight714.76 g/mol
Exact Mass714.32
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
SMILES[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/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/h9-16,22-23,43H,5-8,17-20H2,1-4H3,(H,46,47)/b43-21+
InChIKeyFQOBFNCDYWQLQS-DLUHTUDBSA-N
XLogP9.00
TPSA107.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 59.00
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 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?
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 (CID 134189208) 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.
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?
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 is [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?
The InChIKey is FQOBFNCDYWQLQS-DLUHTUDBSA-N. The full InChI is InChI=1S/C36H40F6N8O/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/h9-16,22-23,43H,5-8,17-20H2,1-4H3,(H,46,47)/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?
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 has a molecular weight of 714.76 g/mol, XLogP of 9.00, 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 is sourced from PubChem (CID 134189208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).