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

C28H33FN10O2 — CID 78321586

IUPAC3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-(oxan-4-yl)amino]-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)C3CCOCC3)c12
InChIInChI=1S/C28H33FN10O2/c1-17-4-7-38-25(17)28(37(9-8-36(2)3)20-5-10-41-11-6-20)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/h4,7,12-14,16,20,40H,5-6,8-11,15H2,1-3H3,(H2,30,31,32)
InChIKeyGPYVCYIRVGPFKF-UHFFFAOYSA-N
MW560.64 g/mol
LogP2.87
Rot. Bonds8

About 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-(oxan-4-yl)amino]-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-(dimethylamino)ethyl-(oxan-4-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 78321586) has the molecular formula C28H33FN10O2 and a molecular weight of 560.64 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-(oxan-4-yl)amino]-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-(dimethylamino)ethyl-(oxan-4-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID78321586
Molecular FormulaC28H33FN10O2
Molecular Weight560.64 g/mol
Exact Mass560.28
IUPAC Name3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-(oxan-4-yl)amino]-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)C3CCOCC3)c12
InChIInChI=1S/C28H33FN10O2/c1-17-4-7-38-25(17)28(37(9-8-36(2)3)20-5-10-41-11-6-20)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/h4,7,12-14,16,20,40H,5-6,8-11,15H2,1-3H3,(H2,30,31,32)
InChIKeyGPYVCYIRVGPFKF-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-(oxan-4-yl)amino]-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-(dimethylamino)ethyl-(oxan-4-yl)amino]-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-(dimethylamino)ethyl-(oxan-4-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 78321586) is 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-(oxan-4-yl)amino]-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-(dimethylamino)ethyl-(oxan-4-yl)amino]-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-(dimethylamino)ethyl-(oxan-4-yl)amino]-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)C3CCOCC3)c12.
What is the InChIKey of 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-(oxan-4-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is GPYVCYIRVGPFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN10O2/c1-17-4-7-38-25(17)28(37(9-8-36(2)3)20-5-10-41-11-6-20)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/h4,7,12-14,16,20,40H,5-6,8-11,15H2,1-3H3,(H2,30,31,32).
What are the key properties of 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-(oxan-4-yl)amino]-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-(dimethylamino)ethyl-(oxan-4-yl)amino]-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 2.87, 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-(dimethylamino)ethyl-(oxan-4-yl)amino]-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 78321586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).