2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol

C22H29FN6O — CID 145145793

IUPAC2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol
SMILESCCC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(C)N1c1ccc(F)cn1
InChIInChI=1S/C22H29FN6O/c1-3-16-13-28(12-14(2)29(16)21-9-8-15(23)11-27-21)19(22(25)26)10-18(24)17-6-4-5-7-20(17)30/h4-11,14,16,30H,3,12-13,24-26H2,1-2H3/b18-10-
InChIKeyPYVCDDCLSCAQCL-ZDLGFXPLSA-N
MW412.51 g/mol
LogP2.30
Rot. Bonds5

About 2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol (PubChem CID 145145793) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol
PubChem CID145145793
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol
SMILESCCC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(C)N1c1ccc(F)cn1
InChIInChI=1S/C22H29FN6O/c1-3-16-13-28(12-14(2)29(16)21-9-8-15(23)11-27-21)19(22(25)26)10-18(24)17-6-4-5-7-20(17)30/h4-11,14,16,30H,3,12-13,24-26H2,1-2H3/b18-10-
InChIKeyPYVCDDCLSCAQCL-ZDLGFXPLSA-N
XLogP2.30
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol?
The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol (CID 145145793) is 2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol is CCC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(C)N1c1ccc(F)cn1.
What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol?
The InChIKey is PYVCDDCLSCAQCL-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-3-16-13-28(12-14(2)29(16)21-9-8-15(23)11-27-21)19(22(25)26)10-18(24)17-6-4-5-7-20(17)30/h4-11,14,16,30H,3,12-13,24-26H2,1-2H3/b18-10-.
What are the key properties of 2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol?
2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol has a molecular weight of 412.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 145145793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).