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3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C28H33FN10O2 — CID 90344876

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OCCN3CCC(N(C)C)CC3)c12
InChIInChI=1S/C28H33FN10O2/c1-17-4-9-38-25(17)28(41-11-10-37-7-5-20(6-8-37)36(2)3)33-22(34-38)15-39-27-23(26(30)31-16-32-27)24(35-39)18-12-19(29)14-21(40)13-18/h4,9,12-14,16,20,40H,5-8,10-11,15H2,1-3H3,(H2,30,31,32)
InChIKeyKIKOEQGYEAAZQS-UHFFFAOYSA-N
MW560.64 g/mol
LogP2.72
Rot. Bonds8

About 3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90344876) has the molecular formula C28H33FN10O2 and a molecular weight of 560.64 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID90344876
Molecular FormulaC28H33FN10O2
Molecular Weight560.64 g/mol
Exact Mass560.28
IUPAC Name3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OCCN3CCC(N(C)C)CC3)c12
InChIInChI=1S/C28H33FN10O2/c1-17-4-9-38-25(17)28(41-11-10-37-7-5-20(6-8-37)36(2)3)33-22(34-38)15-39-27-23(26(30)31-16-32-27)24(35-39)18-12-19(29)14-21(40)13-18/h4,9,12-14,16,20,40H,5-8,10-11,15H2,1-3H3,(H2,30,31,32)
InChIKeyKIKOEQGYEAAZQS-UHFFFAOYSA-N
XLogP2.72
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90344876) is 3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OCCN3CCC(N(C)C)CC3)c12.
What is the InChIKey of 3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is KIKOEQGYEAAZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN10O2/c1-17-4-9-38-25(17)28(41-11-10-37-7-5-20(6-8-37)36(2)3)33-22(34-38)15-39-27-23(26(30)31-16-32-27)24(35-39)18-12-19(29)14-21(40)13-18/h4,9,12-14,16,20,40H,5-8,10-11,15H2,1-3H3,(H2,30,31,32).
What are the key properties of 3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 560.64 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 90344876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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