6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine

C34H40F2N4 — CID 170090779

IUPAC6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine
SMILESC=C/C(C)=C/c1c(/C(F)=C/c2cccc3ccc(F)c(CC)c23)nc(CCC23CCCN2CCC3)nc1N(C)C
InChIInChI=1S/C34H40F2N4/c1-6-23(3)21-27-32(29(36)22-25-12-8-11-24-13-14-28(35)26(7-2)31(24)25)37-30(38-33(27)39(4)5)15-18-34-16-9-19-40(34)20-10-17-34/h6,8,11-14,21-22H,1,7,9-10,15-20H2,2-5H3/b23-21+,29-22-
InChIKeyQJBAVEPWXQAFNJ-HUOHVSLJSA-N
MW542.72 g/mol
LogP8.02
Rot. Bonds9

About 6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine

6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine (PubChem CID 170090779) has the molecular formula C34H40F2N4 and a molecular weight of 542.72 g/mol. Its IUPAC name is 6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine
PubChem CID170090779
Molecular FormulaC34H40F2N4
Molecular Weight542.72 g/mol
Exact Mass542.32
IUPAC Name6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine
SMILESC=C/C(C)=C/c1c(/C(F)=C/c2cccc3ccc(F)c(CC)c23)nc(CCC23CCCN2CCC3)nc1N(C)C
InChIInChI=1S/C34H40F2N4/c1-6-23(3)21-27-32(29(36)22-25-12-8-11-24-13-14-28(35)26(7-2)31(24)25)37-30(38-33(27)39(4)5)15-18-34-16-9-19-40(34)20-10-17-34/h6,8,11-14,21-22H,1,7,9-10,15-20H2,2-5H3/b23-21+,29-22-
InChIKeyQJBAVEPWXQAFNJ-HUOHVSLJSA-N
XLogP8.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine?
The IUPAC name of 6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine (CID 170090779) is 6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine is C=C/C(C)=C/c1c(/C(F)=C/c2cccc3ccc(F)c(CC)c23)nc(CCC23CCCN2CCC3)nc1N(C)C.
What is the InChIKey of 6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine?
The InChIKey is QJBAVEPWXQAFNJ-HUOHVSLJSA-N. The full InChI is InChI=1S/C34H40F2N4/c1-6-23(3)21-27-32(29(36)22-25-12-8-11-24-13-14-28(35)26(7-2)31(24)25)37-30(38-33(27)39(4)5)15-18-34-16-9-19-40(34)20-10-17-34/h6,8,11-14,21-22H,1,7,9-10,15-20H2,2-5H3/b23-21+,29-22-.
What are the key properties of 6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine?
6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine has a molecular weight of 542.72 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine is sourced from PubChem (CID 170090779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).