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]piperidine-4-carboxylic acid

C27H28FN9O4 — CID 90344710

IUPAC1-[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]piperidine-4-carboxylic acid
SMILESCc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OCCN3CCC(C(=O)O)CC3)c12
InChIInChI=1S/C27H28FN9O4/c1-15-2-7-36-23(15)26(41-9-8-35-5-3-16(4-6-35)27(39)40)32-20(33-36)13-37-25-21(24(29)30-14-31-25)22(34-37)17-10-18(28)12-19(38)11-17/h2,7,10-12,14,16,38H,3-6,8-9,13H2,1H3,(H,39,40)(H2,29,30,31)
InChIKeyZXOFQWXXXMKQEC-UHFFFAOYSA-N
MW561.58 g/mol
LogP2.50
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]piperidine-4-carboxylic acid

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]piperidine-4-carboxylic acid (PubChem CID 90344710) has the molecular formula C27H28FN9O4 and a molecular weight of 561.58 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]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[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]piperidine-4-carboxylic acid
PubChem CID90344710
Molecular FormulaC27H28FN9O4
Molecular Weight561.58 g/mol
Exact Mass561.22
IUPAC Name1-[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]piperidine-4-carboxylic acid
SMILESCc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OCCN3CCC(C(=O)O)CC3)c12
InChIInChI=1S/C27H28FN9O4/c1-15-2-7-36-23(15)26(41-9-8-35-5-3-16(4-6-35)27(39)40)32-20(33-36)13-37-25-21(24(29)30-14-31-25)22(34-37)17-10-18(28)12-19(38)11-17/h2,7,10-12,14,16,38H,3-6,8-9,13H2,1H3,(H,39,40)(H2,29,30,31)
InChIKeyZXOFQWXXXMKQEC-UHFFFAOYSA-N
XLogP2.50
TPSA169.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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]piperidine-4-carboxylic acid 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]piperidine-4-carboxylic acid?
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]piperidine-4-carboxylic acid (CID 90344710) 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]piperidine-4-carboxylic acid.
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]piperidine-4-carboxylic acid?
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]piperidine-4-carboxylic acid is Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OCCN3CCC(C(=O)O)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]piperidine-4-carboxylic acid?
The InChIKey is ZXOFQWXXXMKQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O4/c1-15-2-7-36-23(15)26(41-9-8-35-5-3-16(4-6-35)27(39)40)32-20(33-36)13-37-25-21(24(29)30-14-31-25)22(34-37)17-10-18(28)12-19(38)11-17/h2,7,10-12,14,16,38H,3-6,8-9,13H2,1H3,(H,39,40)(H2,29,30,31).
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]piperidine-4-carboxylic acid?
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]piperidine-4-carboxylic acid has a molecular weight of 561.58 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 12 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 90344710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).