3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C25H27FN10O — CID 78320626

IUPAC3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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(N3C[C@@H](C)N[C@@H](C)C3)c12
InChIInChI=1S/C25H27FN10O/c1-13-4-5-35-22(13)25(34-9-14(2)30-15(3)10-34)31-19(32-35)11-36-24-20(23(27)28-12-29-24)21(33-36)16-6-17(26)8-18(37)7-16/h4-8,12,14-15,30,37H,9-11H2,1-3H3,(H2,27,28,29)/t14-,15+
InChIKeyNSXJRCJHPPXGFY-GASCZTMLSA-N
MW502.56 g/mol
LogP2.51
Rot. Bonds4

About 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 78320626) has the molecular formula C25H27FN10O and a molecular weight of 502.56 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID78320626
Molecular FormulaC25H27FN10O
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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(N3C[C@@H](C)N[C@@H](C)C3)c12
InChIInChI=1S/C25H27FN10O/c1-13-4-5-35-22(13)25(34-9-14(2)30-15(3)10-34)31-19(32-35)11-36-24-20(23(27)28-12-29-24)21(33-36)16-6-17(26)8-18(37)7-16/h4-8,12,14-15,30,37H,9-11H2,1-3H3,(H2,27,28,29)/t14-,15+
InChIKeyNSXJRCJHPPXGFY-GASCZTMLSA-N
XLogP2.51
TPSA135.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 78320626) is 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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(N3C[C@@H](C)N[C@@H](C)C3)c12.
What is the InChIKey of 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is NSXJRCJHPPXGFY-GASCZTMLSA-N. The full InChI is InChI=1S/C25H27FN10O/c1-13-4-5-35-22(13)25(34-9-14(2)30-15(3)10-34)31-19(32-35)11-36-24-20(23(27)28-12-29-24)21(33-36)16-6-17(26)8-18(37)7-16/h4-8,12,14-15,30,37H,9-11H2,1-3H3,(H2,27,28,29)/t14-,15+.
What are the key properties of 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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 502.56 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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 78320626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).