1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol

C23H34F2N6O2 — CID 169247478

IUPAC1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol
SMILESCC/C=C(/C=C(N)\N=C(/C)C(F)F)Nc1cc(OCC)c(C(=C/N)/C=N/CC(C)(C)O)cn1
InChIInChI=1S/C23H34F2N6O2/c1-6-8-17(9-20(27)30-15(3)22(24)25)31-21-10-19(33-7-2)18(13-29-21)16(11-26)12-28-14-23(4,5)32/h8-13,22,32H,6-7,14,26-27H2,1-5H3,(H,29,31)/b16-11+,17-8-,20-9-,28-12+,30-15+
InChIKeyWAPWMRXQCGAQAG-HQXPSILCSA-N
MW464.56 g/mol
LogP3.85
Rot. Bonds12

About 1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol

1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol (PubChem CID 169247478) has the molecular formula C23H34F2N6O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol
PubChem CID169247478
Molecular FormulaC23H34F2N6O2
Molecular Weight464.56 g/mol
Exact Mass464.27
IUPAC Name1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol
SMILESCC/C=C(/C=C(N)\N=C(/C)C(F)F)Nc1cc(OCC)c(C(=C/N)/C=N/CC(C)(C)O)cn1
InChIInChI=1S/C23H34F2N6O2/c1-6-8-17(9-20(27)30-15(3)22(24)25)31-21-10-19(33-7-2)18(13-29-21)16(11-26)12-28-14-23(4,5)32/h8-13,22,32H,6-7,14,26-27H2,1-5H3,(H,29,31)/b16-11+,17-8-,20-9-,28-12+,30-15+
InChIKeyWAPWMRXQCGAQAG-HQXPSILCSA-N
XLogP3.85
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol (CID 169247478) is 1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol is CC/C=C(/C=C(N)\N=C(/C)C(F)F)Nc1cc(OCC)c(C(=C/N)/C=N/CC(C)(C)O)cn1.
What is the InChIKey of 1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
The InChIKey is WAPWMRXQCGAQAG-HQXPSILCSA-N. The full InChI is InChI=1S/C23H34F2N6O2/c1-6-8-17(9-20(27)30-15(3)22(24)25)31-21-10-19(33-7-2)18(13-29-21)16(11-26)12-28-14-23(4,5)32/h8-13,22,32H,6-7,14,26-27H2,1-5H3,(H,29,31)/b16-11+,17-8-,20-9-,28-12+,30-15+.
What are the key properties of 1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol has a molecular weight of 464.56 g/mol, XLogP of 3.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-3-amino-2-[6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-ethoxy-3-pyridinyl]prop-2-enylidene]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 169247478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).