[1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C32H38FN11O3 — CID 90345087

IUPAC[1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OCCN3CCC(C(=O)N4CCN(C)CC4)CC3)c12
InChIInChI=1S/C32H38FN11O3/c1-20-3-8-43-28(20)31(47-14-13-41-6-4-21(5-7-41)32(46)42-11-9-40(2)10-12-42)37-25(38-43)18-44-30-26(29(34)35-19-36-30)27(39-44)22-15-23(33)17-24(45)16-22/h3,8,15-17,19,21,45H,4-7,9-14,18H2,1-2H3,(H2,34,35,36)
InChIKeyDBSVRAPPONPFIV-UHFFFAOYSA-N
MW643.73 g/mol
LogP2.18
Rot. Bonds8

About [1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 90345087) has the molecular formula C32H38FN11O3 and a molecular weight of 643.73 g/mol. Its IUPAC name is [1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID90345087
Molecular FormulaC32H38FN11O3
Molecular Weight643.73 g/mol
Exact Mass643.31
IUPAC Name[1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OCCN3CCC(C(=O)N4CCN(C)CC4)CC3)c12
InChIInChI=1S/C32H38FN11O3/c1-20-3-8-43-28(20)31(47-14-13-41-6-4-21(5-7-41)32(46)42-11-9-40(2)10-12-42)37-25(38-43)18-44-30-26(29(34)35-19-36-30)27(39-44)22-15-23(33)17-24(45)16-22/h3,8,15-17,19,21,45H,4-7,9-14,18H2,1-2H3,(H2,34,35,36)
InChIKeyDBSVRAPPONPFIV-UHFFFAOYSA-N
XLogP2.18
TPSA156.06 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 90345087) is [1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OCCN3CCC(C(=O)N4CCN(C)CC4)CC3)c12.
What is the InChIKey of [1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DBSVRAPPONPFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN11O3/c1-20-3-8-43-28(20)31(47-14-13-41-6-4-21(5-7-41)32(46)42-11-9-40(2)10-12-42)37-25(38-43)18-44-30-26(29(34)35-19-36-30)27(39-44)22-15-23(33)17-24(45)16-22/h3,8,15-17,19,21,45H,4-7,9-14,18H2,1-2H3,(H2,34,35,36).
What are the key properties of [1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 643.73 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 90345087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).