N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

C25H21N9O2S — CID 58515065

IUPACN-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCCn1c(=O)c(Cn2nc(-c3ccc4nc(NC(C)=O)sc4c3)c3c(N)ncnc32)nc2ccccc21
InChIInChI=1S/C25H21N9O2S/c1-3-33-18-7-5-4-6-15(18)30-17(24(33)36)11-34-23-20(22(26)27-12-28-23)21(32-34)14-8-9-16-19(10-14)37-25(31-16)29-13(2)35/h4-10,12H,3,11H2,1-2H3,(H2,26,27,28)(H,29,31,35)
InChIKeyBWYIOAFVGKUUEI-UHFFFAOYSA-N
MW511.57 g/mol
LogP3.42
Rot. Bonds5

About N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58515065) has the molecular formula C25H21N9O2S and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID58515065
Molecular FormulaC25H21N9O2S
Molecular Weight511.57 g/mol
Exact Mass511.15
IUPAC NameN-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCCn1c(=O)c(Cn2nc(-c3ccc4nc(NC(C)=O)sc4c3)c3c(N)ncnc32)nc2ccccc21
InChIInChI=1S/C25H21N9O2S/c1-3-33-18-7-5-4-6-15(18)30-17(24(33)36)11-34-23-20(22(26)27-12-28-23)21(32-34)14-8-9-16-19(10-14)37-25(31-16)29-13(2)35/h4-10,12H,3,11H2,1-2H3,(H2,26,27,28)(H,29,31,35)
InChIKeyBWYIOAFVGKUUEI-UHFFFAOYSA-N
XLogP3.42
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 58515065) is N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is CCn1c(=O)c(Cn2nc(-c3ccc4nc(NC(C)=O)sc4c3)c3c(N)ncnc32)nc2ccccc21.
What is the InChIKey of N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is BWYIOAFVGKUUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O2S/c1-3-33-18-7-5-4-6-15(18)30-17(24(33)36)11-34-23-20(22(26)27-12-28-23)21(32-34)14-8-9-16-19(10-14)37-25(31-16)29-13(2)35/h4-10,12H,3,11H2,1-2H3,(H2,26,27,28)(H,29,31,35).
What are the key properties of N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 511.57 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-amino-1-[(4-ethyl-3-oxoquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58515065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).