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

C38H48F6N8O — CID 144627419

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane
SMILESCC.CC(C)C.[H]/N=C(\C)c1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccon3)cn2)c(N(CC2CC2)CC2CC2)nc1N
InChIInChI=1S/C32H32F6N8O.C4H10.C2H6/c1-18(39)26-10-22(29(43-28(26)40)45(14-19-2-3-19)15-20-4-5-20)17-46(30-41-12-23(13-42-30)27-6-7-47-44-27)16-21-8-24(31(33,34)35)11-25(9-21)32(36,37)38;1-4(2)3;1-2/h6-13,19-20,39H,2-5,14-17H2,1H3,(H2,40,43);4H,1-3H3;1-2H3/b39-18+;;
InChIKeyWOROXPJLKZYZKL-JKQNILQESA-N
MW746.85 g/mol
LogP10.06
Rot. Bonds12

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane (PubChem CID 144627419) has the molecular formula C38H48F6N8O and a molecular weight of 746.85 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane
PubChem CID144627419
Molecular FormulaC38H48F6N8O
Molecular Weight746.85 g/mol
Exact Mass746.39
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane
SMILESCC.CC(C)C.[H]/N=C(\C)c1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccon3)cn2)c(N(CC2CC2)CC2CC2)nc1N
InChIInChI=1S/C32H32F6N8O.C4H10.C2H6/c1-18(39)26-10-22(29(43-28(26)40)45(14-19-2-3-19)15-20-4-5-20)17-46(30-41-12-23(13-42-30)27-6-7-47-44-27)16-21-8-24(31(33,34)35)11-25(9-21)32(36,37)38;1-4(2)3;1-2/h6-13,19-20,39H,2-5,14-17H2,1H3,(H2,40,43);4H,1-3H3;1-2H3/b39-18+;;
InChIKeyWOROXPJLKZYZKL-JKQNILQESA-N
XLogP10.06
TPSA121.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.85
LogP ≤ 510.06
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]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane 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]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane (CID 144627419) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane is CC.CC(C)C.[H]/N=C(\C)c1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccon3)cn2)c(N(CC2CC2)CC2CC2)nc1N.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane?
The InChIKey is WOROXPJLKZYZKL-JKQNILQESA-N. The full InChI is InChI=1S/C32H32F6N8O.C4H10.C2H6/c1-18(39)26-10-22(29(43-28(26)40)45(14-19-2-3-19)15-20-4-5-20)17-46(30-41-12-23(13-42-30)27-6-7-47-44-27)16-21-8-24(31(33,34)35)11-25(9-21)32(36,37)38;1-4(2)3;1-2/h6-13,19-20,39H,2-5,14-17H2,1H3,(H2,40,43);4H,1-3H3;1-2H3/b39-18+;;.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane has a molecular weight of 746.85 g/mol, XLogP of 10.06, 12 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]-2-N,2-N-bis(cyclopropylmethyl)-5-ethanimidoylpyridine-2,6-diamine;ethane;2-methylpropane is sourced from PubChem (CID 144627419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).