(Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine

C27H27F4N7O2 — CID 172584568

About (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine

(Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine (PubChem CID 172584568) has the molecular formula C27H27F4N7O2 and a molecular weight of 557.55 g/mol. Its IUPAC name is (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine.

Molecular Properties

• Compound Name: (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine
• PubChem CID: 172584568
• Molecular Formula: C27H27F4N7O2
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.22
• IUPAC Name: (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine
• SMILES: C=N/C(=C\N(C)Cc1ccc(COn2cccccnc(-c3c(OC)ncnc3C3CC3)n2)cc1F)C(F)(F)F
• InChI: InChI=1S/C27H27F4N7O2/c1-32-22(27(29,30)31)15-37(2)14-20-8-7-18(13-21(20)28)16-40-38-12-6-4-5-11-33-25(36-38)23-24(19-9-10-19)34-17-35-26(23)39-3/h4-8,11-13,15,17,19H,1,9-10,14,16H2,2-3H3/b5-4-,12-6-,22-15-,33-11-,36-25-
• InChIKey: HCHGMEKTPYLCHD-SRFPFBDSSA-N
• XLogP: 5.05
• TPSA: 90.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
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 (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine?

The IUPAC name of (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine (CID 172584568) is (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine.

What is the SMILES notation for (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine?

The canonical SMILES for (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine is C=N/C(=C\N(C)Cc1ccc(COn2cccccnc(-c3c(OC)ncnc3C3CC3)n2)cc1F)C(F)(F)F.

What is the InChIKey of (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine?

The InChIKey is HCHGMEKTPYLCHD-SRFPFBDSSA-N. The full InChI is InChI=1S/C27H27F4N7O2/c1-32-22(27(29,30)31)15-37(2)14-20-8-7-18(13-21(20)28)16-40-38-12-6-4-5-11-33-25(36-38)23-24(19-9-10-19)34-17-35-26(23)39-3/h4-8,11-13,15,17,19H,1,9-10,14,16H2,2-3H3/b5-4-,12-6-,22-15-,33-11-,36-25-.

What are the key properties of (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine?

(Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine has a molecular weight of 557.55 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[4-[[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,2,4-triazonin-1-yl]oxymethyl]-2-fluorophenyl]methyl]-3,3,3-trifluoro-N-methyl-2-(methylideneamino)prop-1-en-1-amine is sourced from PubChem (CID 172584568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).