4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C22H20ClFN8O — CID 121348273

IUPAC4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCc1nc(-c2nc(N)c3c(n2)NC(=O)C3(C)c2ccc(Cl)c(F)c2)cn2ncnc12
InChIInChI=1S/C22H20ClFN8O/c1-3-4-5-14-20-26-10-27-32(20)9-15(28-14)18-29-17(25)16-19(30-18)31-21(33)22(16,2)11-6-7-12(23)13(24)8-11/h6-10H,3-5H2,1-2H3,(H3,25,29,30,31,33)
InChIKeySMADCKIYUKQHTM-UHFFFAOYSA-N
MW466.91 g/mol
LogP3.56
Rot. Bonds5

About 4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 121348273) has the molecular formula C22H20ClFN8O and a molecular weight of 466.91 g/mol. Its IUPAC name is 4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID121348273
Molecular FormulaC22H20ClFN8O
Molecular Weight466.91 g/mol
Exact Mass466.14
IUPAC Name4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCc1nc(-c2nc(N)c3c(n2)NC(=O)C3(C)c2ccc(Cl)c(F)c2)cn2ncnc12
InChIInChI=1S/C22H20ClFN8O/c1-3-4-5-14-20-26-10-27-32(20)9-15(28-14)18-29-17(25)16-19(30-18)31-21(33)22(16,2)11-6-7-12(23)13(24)8-11/h6-10H,3-5H2,1-2H3,(H3,25,29,30,31,33)
InChIKeySMADCKIYUKQHTM-UHFFFAOYSA-N
XLogP3.56
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.91
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 121348273) is 4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCc1nc(-c2nc(N)c3c(n2)NC(=O)C3(C)c2ccc(Cl)c(F)c2)cn2ncnc12.
What is the InChIKey of 4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SMADCKIYUKQHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN8O/c1-3-4-5-14-20-26-10-27-32(20)9-15(28-14)18-29-17(25)16-19(30-18)31-21(33)22(16,2)11-6-7-12(23)13(24)8-11/h6-10H,3-5H2,1-2H3,(H3,25,29,30,31,33).
What are the key properties of 4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 466.91 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 121348273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).