1-[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]piperidine-4-carboxamide

C25H25FN10O2 — CID 90344788

About 1-[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]piperidine-4-carboxamide

1-[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]piperidine-4-carboxamide (PubChem CID 90344788) has the molecular formula C25H25FN10O2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[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]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[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]piperidine-4-carboxamide
• PubChem CID: 90344788
• Molecular Formula: C25H25FN10O2
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.21
• IUPAC Name: 1-[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]piperidine-4-carboxamide
• SMILES: Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(N3CCC(C(N)=O)CC3)c12
• InChI: InChI=1S/C25H25FN10O2/c1-13-2-7-35-21(13)25(34-5-3-14(4-6-34)23(28)38)31-18(32-35)11-36-24-19(22(27)29-12-30-24)20(33-36)15-8-16(26)10-17(37)9-15/h2,7-10,12,14,37H,3-6,11H2,1H3,(H2,28,38)(H2,27,29,30)
• InChIKey: SMSOSKWTASLWMS-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 166.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[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]piperidine-4-carboxamide?

The IUPAC name of 1-[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]piperidine-4-carboxamide (CID 90344788) is 1-[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]piperidine-4-carboxamide.

What is the SMILES notation for 1-[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]piperidine-4-carboxamide?

The canonical SMILES for 1-[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]piperidine-4-carboxamide is Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(N3CCC(C(N)=O)CC3)c12.

What is the InChIKey of 1-[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]piperidine-4-carboxamide?

The InChIKey is SMSOSKWTASLWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN10O2/c1-13-2-7-35-21(13)25(34-5-3-14(4-6-34)23(28)38)31-18(32-35)11-36-24-19(22(27)29-12-30-24)20(33-36)15-8-16(26)10-17(37)9-15/h2,7-10,12,14,37H,3-6,11H2,1H3,(H2,28,38)(H2,27,29,30).

What are the key properties of 1-[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]piperidine-4-carboxamide?

1-[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]piperidine-4-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]piperidine-4-carboxamide is sourced from PubChem (CID 90344788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).