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

C32H32F6N8O — CID 144627420

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

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 (PubChem CID 144627420) has the molecular formula C32H32F6N8O and a molecular weight of 658.65 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 144627420
• Molecular Formula: C32H32F6N8O
• Molecular Weight: 658.65 g/mol
• Exact Mass: 658.26
• IUPAC Name: 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
• 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)nc1N
• InChI: InChI=1S/C32H32F6N8O/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/h6-13,19-20,39H,2-5,14-17H2,1H3,(H2,40,43)/b39-18+
• InChIKey: PRCKMMBEFIVNDD-KZEIVMGFSA-N
• XLogP: 7.37
• TPSA: 121.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.65
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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?

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 (CID 144627420) 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.

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?

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 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)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?

The InChIKey is PRCKMMBEFIVNDD-KZEIVMGFSA-N. The full InChI is InChI=1S/C32H32F6N8O/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/h6-13,19-20,39H,2-5,14-17H2,1H3,(H2,40,43)/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?

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 has a molecular weight of 658.65 g/mol, XLogP of 7.37, 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 is sourced from PubChem (CID 144627420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).