[1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol

C24H24ClN5O — CID 66712747

IUPAC[1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(Cl)c5)n4n3)cc2)CC1
InChIInChI=1S/C24H24ClN5O/c25-19-3-1-2-18(14-19)23-9-8-22-15-26-24(28-30(22)23)27-20-4-6-21(7-5-20)29-12-10-17(16-31)11-13-29/h1-9,14-15,17,31H,10-13,16H2,(H,27,28)
InChIKeyCFRJTLNGTGYKRC-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.00
Rot. Bonds5

About [1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol

[1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol (PubChem CID 66712747) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is [1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
PubChem CID66712747
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name[1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(Cl)c5)n4n3)cc2)CC1
InChIInChI=1S/C24H24ClN5O/c25-19-3-1-2-18(14-19)23-9-8-22-15-26-24(28-30(22)23)27-20-4-6-21(7-5-20)29-12-10-17(16-31)11-13-29/h1-9,14-15,17,31H,10-13,16H2,(H,27,28)
InChIKeyCFRJTLNGTGYKRC-UHFFFAOYSA-N
XLogP5.00
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol (CID 66712747) is [1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol is OCC1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(Cl)c5)n4n3)cc2)CC1.
What is the InChIKey of [1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The InChIKey is CFRJTLNGTGYKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O/c25-19-3-1-2-18(14-19)23-9-8-22-15-26-24(28-30(22)23)27-20-4-6-21(7-5-20)29-12-10-17(16-31)11-13-29/h1-9,14-15,17,31H,10-13,16H2,(H,27,28).
What are the key properties of [1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
[1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol has a molecular weight of 433.94 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 66712747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).