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

C26H29FN10O3S — CID 78320946

IUPAC3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-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(S(C)(=O)=O)[C@@H](C)C3)c12
InChIInChI=1S/C26H29FN10O3S/c1-14-5-6-35-23(14)26(34-10-15(2)37(16(3)11-34)41(4,39)40)31-20(32-35)12-36-25-21(24(28)29-13-30-25)22(33-36)17-7-18(27)9-19(38)8-17/h5-9,13,15-16,38H,10-12H2,1-4H3,(H2,28,29,30)/t15-,16+
InChIKeyYBUFGIPTHQEGAN-IYBDPMFKSA-N
MW580.65 g/mol
LogP2.18
Rot. Bonds5

About 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-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-dimethyl-4-methylsulfonylpiperazin-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 78320946) has the molecular formula C26H29FN10O3S and a molecular weight of 580.65 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-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-dimethyl-4-methylsulfonylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID78320946
Molecular FormulaC26H29FN10O3S
Molecular Weight580.65 g/mol
Exact Mass580.21
IUPAC Name3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-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(S(C)(=O)=O)[C@@H](C)C3)c12
InChIInChI=1S/C26H29FN10O3S/c1-14-5-6-35-23(14)26(34-10-15(2)37(16(3)11-34)41(4,39)40)31-20(32-35)12-36-25-21(24(28)29-13-30-25)22(33-36)17-7-18(27)9-19(38)8-17/h5-9,13,15-16,38H,10-12H2,1-4H3,(H2,28,29,30)/t15-,16+
InChIKeyYBUFGIPTHQEGAN-IYBDPMFKSA-N
XLogP2.18
TPSA160.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-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-dimethyl-4-methylsulfonylpiperazin-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-dimethyl-4-methylsulfonylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 78320946) is 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-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-dimethyl-4-methylsulfonylpiperazin-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-dimethyl-4-methylsulfonylpiperazin-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(S(C)(=O)=O)[C@@H](C)C3)c12.
What is the InChIKey of 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-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 YBUFGIPTHQEGAN-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H29FN10O3S/c1-14-5-6-35-23(14)26(34-10-15(2)37(16(3)11-34)41(4,39)40)31-20(32-35)12-36-25-21(24(28)29-13-30-25)22(33-36)17-7-18(27)9-19(38)8-17/h5-9,13,15-16,38H,10-12H2,1-4H3,(H2,28,29,30)/t15-,16+.
What are the key properties of 3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-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-dimethyl-4-methylsulfonylpiperazin-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 580.65 g/mol, XLogP of 2.18, 5 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-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-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 78320946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).