4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

C29H37FN4O2 — CID 170056986

IUPAC4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESC=C/C(=C\N(C)C1CCN(C)CC1)c1cnc(NC)c(OCc2cc(C#CC(C)(C)O)ccc2F)c1
InChIInChI=1S/C29H37FN4O2/c1-7-22(19-34(6)25-11-14-33(5)15-12-25)23-17-27(28(31-4)32-18-23)36-20-24-16-21(8-9-26(24)30)10-13-29(2,3)35/h7-9,16-19,25,35H,1,11-12,14-15,20H2,2-6H3,(H,31,32)/b22-19+
InChIKeyLPGDYXDYIDLFCB-ZBJSNUHESA-N
MW492.64 g/mol
LogP4.52
Rot. Bonds8

About 4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 170056986) has the molecular formula C29H37FN4O2 and a molecular weight of 492.64 g/mol. Its IUPAC name is 4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID170056986
Molecular FormulaC29H37FN4O2
Molecular Weight492.64 g/mol
Exact Mass492.29
IUPAC Name4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESC=C/C(=C\N(C)C1CCN(C)CC1)c1cnc(NC)c(OCc2cc(C#CC(C)(C)O)ccc2F)c1
InChIInChI=1S/C29H37FN4O2/c1-7-22(19-34(6)25-11-14-33(5)15-12-25)23-17-27(28(31-4)32-18-23)36-20-24-16-21(8-9-26(24)30)10-13-29(2,3)35/h7-9,16-19,25,35H,1,11-12,14-15,20H2,2-6H3,(H,31,32)/b22-19+
InChIKeyLPGDYXDYIDLFCB-ZBJSNUHESA-N
XLogP4.52
TPSA60.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (CID 170056986) is 4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is C=C/C(=C\N(C)C1CCN(C)CC1)c1cnc(NC)c(OCc2cc(C#CC(C)(C)O)ccc2F)c1.
What is the InChIKey of 4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is LPGDYXDYIDLFCB-ZBJSNUHESA-N. The full InChI is InChI=1S/C29H37FN4O2/c1-7-22(19-34(6)25-11-14-33(5)15-12-25)23-17-27(28(31-4)32-18-23)36-20-24-16-21(8-9-26(24)30)10-13-29(2,3)35/h7-9,16-19,25,35H,1,11-12,14-15,20H2,2-6H3,(H,31,32)/b22-19+.
What are the key properties of 4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 492.64 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 170056986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).