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

C29H29FN10O2 — CID 78321885

IUPAC3-[4-amino-1-[[4-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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(N(CCN(C)C)c3cccc(O)c3)c12
InChIInChI=1S/C29H29FN10O2/c1-17-7-8-39-26(17)29(38(10-9-37(2)3)20-5-4-6-21(41)14-20)34-23(35-39)15-40-28-24(27(31)32-16-33-28)25(36-40)18-11-19(30)13-22(42)12-18/h4-8,11-14,16,41-42H,9-10,15H2,1-3H3,(H2,31,32,33)
InChIKeyFURURBVNHVYROF-UHFFFAOYSA-N
MW568.62 g/mol
LogP3.72
Rot. Bonds8

About 3-[4-amino-1-[[4-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 78321885) has the molecular formula C29H29FN10O2 and a molecular weight of 568.62 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID78321885
Molecular FormulaC29H29FN10O2
Molecular Weight568.62 g/mol
Exact Mass568.25
IUPAC Name3-[4-amino-1-[[4-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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(N(CCN(C)C)c3cccc(O)c3)c12
InChIInChI=1S/C29H29FN10O2/c1-17-7-8-39-26(17)29(38(10-9-37(2)3)20-5-4-6-21(41)14-20)34-23(35-39)15-40-28-24(27(31)32-16-33-28)25(36-40)18-11-19(30)13-22(42)12-18/h4-8,11-14,16,41-42H,9-10,15H2,1-3H3,(H2,31,32,33)
InChIKeyFURURBVNHVYROF-UHFFFAOYSA-N
XLogP3.72
TPSA146.75 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[4-amino-1-[[4-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 78321885) is 3-[4-amino-1-[[4-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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(N(CCN(C)C)c3cccc(O)c3)c12.
What is the InChIKey of 3-[4-amino-1-[[4-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is FURURBVNHVYROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN10O2/c1-17-7-8-39-26(17)29(38(10-9-37(2)3)20-5-4-6-21(41)14-20)34-23(35-39)15-40-28-24(27(31)32-16-33-28)25(36-40)18-11-19(30)13-22(42)12-18/h4-8,11-14,16,41-42H,9-10,15H2,1-3H3,(H2,31,32,33).
What are the key properties of 3-[4-amino-1-[[4-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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 568.62 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[4-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-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 78321885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).