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

C25H27N5O3S — CID 66711114

IUPAC[1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
SMILESCS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(N5CCC(CO)CC5)cc4)nn23)c1
InChIInChI=1S/C25H27N5O3S/c1-34(32,33)23-4-2-3-19(15-23)24-10-9-22-16-26-25(28-30(22)24)27-20-5-7-21(8-6-20)29-13-11-18(17-31)12-14-29/h2-10,15-16,18,31H,11-14,17H2,1H3,(H,27,28)
InChIKeyXDFIPVACTDAFAI-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.75
Rot. Bonds6

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

[1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol (PubChem CID 66711114) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is [1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
PubChem CID66711114
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name[1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
SMILESCS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(N5CCC(CO)CC5)cc4)nn23)c1
InChIInChI=1S/C25H27N5O3S/c1-34(32,33)23-4-2-3-19(15-23)24-10-9-22-16-26-25(28-30(22)24)27-20-5-7-21(8-6-20)29-13-11-18(17-31)12-14-29/h2-10,15-16,18,31H,11-14,17H2,1H3,(H,27,28)
InChIKeyXDFIPVACTDAFAI-UHFFFAOYSA-N
XLogP3.75
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712491
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
[1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
CID 66712747
4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
CID 66711998
N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711665
N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711965
N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712460
N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 91250392
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-piperazin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712093
7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712724
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 46220497
(2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66710933

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol (CID 66711114) is [1-[4-[[7-(3-methylsulfonylphenyl)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-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol is CS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(N5CCC(CO)CC5)cc4)nn23)c1.
What is the InChIKey of [1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The InChIKey is XDFIPVACTDAFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-34(32,33)23-4-2-3-19(15-23)24-10-9-22-16-26-25(28-30(22)24)27-20-5-7-21(8-6-20)29-13-11-18(17-31)12-14-29/h2-10,15-16,18,31H,11-14,17H2,1H3,(H,27,28).
What are the key properties of [1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
[1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol has a molecular weight of 477.59 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 66711114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).