(Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide

C34H55F3N8O2 — CID 177204188

About (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide

(Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide (PubChem CID 177204188) has the molecular formula C34H55F3N8O2 and a molecular weight of 664.86 g/mol. Its IUPAC name is (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide.

Molecular Properties

• Compound Name: (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide
• PubChem CID: 177204188
• Molecular Formula: C34H55F3N8O2
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.44
• IUPAC Name: (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide
• SMILES: CCCC(CCC)N1CCC(N/C=C(C(\N)=N\c2ncc(C(F)(F)F)c(NCC(C)(C)CN3CCOCCCC3=O)n2)/C2CC2)CC1
• InChI: InChI=1S/C34H55F3N8O2/c1-5-8-26(9-6-2)44-15-13-25(14-16-44)39-20-27(24-11-12-24)30(38)42-32-40-21-28(34(35,36)37)31(43-32)41-22-33(3,4)23-45-17-19-47-18-7-10-29(45)46/h20-21,24-26,39H,5-19,22-23H2,1-4H3,(H3,38,40,41,42,43)/b27-20-
• InChIKey: RZULLPRIHBXPGY-OOAXWGSJSA-N
• XLogP: 5.88
• TPSA: 121.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide?

The IUPAC name of (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide (CID 177204188) is (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide.

What is the SMILES notation for (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide?

The canonical SMILES for (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide is CCCC(CCC)N1CCC(N/C=C(C(\N)=N\c2ncc(C(F)(F)F)c(NCC(C)(C)CN3CCOCCCC3=O)n2)/C2CC2)CC1.

What is the InChIKey of (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide?

The InChIKey is RZULLPRIHBXPGY-OOAXWGSJSA-N. The full InChI is InChI=1S/C34H55F3N8O2/c1-5-8-26(9-6-2)44-15-13-25(14-16-44)39-20-27(24-11-12-24)30(38)42-32-40-21-28(34(35,36)37)31(43-32)41-22-33(3,4)23-45-17-19-47-18-7-10-29(45)46/h20-21,24-26,39H,5-19,22-23H2,1-4H3,(H3,38,40,41,42,43)/b27-20-.

What are the key properties of (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide?

(Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide has a molecular weight of 664.86 g/mol, XLogP of 5.88, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide is sourced from PubChem (CID 177204188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).