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

C27H33FN10O2 — CID 90345019

IUPAC3-[4-amino-1-[[4-[2-[3-(dimethylamino)propyl-methylamino]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(OCCN(C)CCCN(C)C)c12
InChIInChI=1S/C27H33FN10O2/c1-17-6-9-37-24(17)27(40-11-10-36(4)8-5-7-35(2)3)32-21(33-37)15-38-26-22(25(29)30-16-31-26)23(34-38)18-12-19(28)14-20(39)13-18/h6,9,12-14,16,39H,5,7-8,10-11,15H2,1-4H3,(H2,29,30,31)
InChIKeyLVPOWUXRGFBQQS-UHFFFAOYSA-N
MW548.63 g/mol
LogP2.58
Rot. Bonds11

About 3-[4-amino-1-[[4-[2-[3-(dimethylamino)propyl-methylamino]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-[3-(dimethylamino)propyl-methylamino]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90345019) has the molecular formula C27H33FN10O2 and a molecular weight of 548.63 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-[2-[3-(dimethylamino)propyl-methylamino]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-[3-(dimethylamino)propyl-methylamino]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID90345019
Molecular FormulaC27H33FN10O2
Molecular Weight548.63 g/mol
Exact Mass548.28
IUPAC Name3-[4-amino-1-[[4-[2-[3-(dimethylamino)propyl-methylamino]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(OCCN(C)CCCN(C)C)c12
InChIInChI=1S/C27H33FN10O2/c1-17-6-9-37-24(17)27(40-11-10-36(4)8-5-7-35(2)3)32-21(33-37)15-38-26-22(25(29)30-16-31-26)23(34-38)18-12-19(28)14-20(39)13-18/h6,9,12-14,16,39H,5,7-8,10-11,15H2,1-4H3,(H2,29,30,31)
InChIKeyLVPOWUXRGFBQQS-UHFFFAOYSA-N
XLogP2.58
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[4-amino-1-[[4-[2-[3-(dimethylamino)propyl-methylamino]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-[3-(dimethylamino)propyl-methylamino]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-[3-(dimethylamino)propyl-methylamino]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90345019) is 3-[4-amino-1-[[4-[2-[3-(dimethylamino)propyl-methylamino]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-[3-(dimethylamino)propyl-methylamino]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-[3-(dimethylamino)propyl-methylamino]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(OCCN(C)CCCN(C)C)c12.
What is the InChIKey of 3-[4-amino-1-[[4-[2-[3-(dimethylamino)propyl-methylamino]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 LVPOWUXRGFBQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN10O2/c1-17-6-9-37-24(17)27(40-11-10-36(4)8-5-7-35(2)3)32-21(33-37)15-38-26-22(25(29)30-16-31-26)23(34-38)18-12-19(28)14-20(39)13-18/h6,9,12-14,16,39H,5,7-8,10-11,15H2,1-4H3,(H2,29,30,31).
What are the key properties of 3-[4-amino-1-[[4-[2-[3-(dimethylamino)propyl-methylamino]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-[3-(dimethylamino)propyl-methylamino]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 548.63 g/mol, XLogP of 2.58, 11 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-[3-(dimethylamino)propyl-methylamino]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 90345019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).