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

C30H22N8OS — CID 58514978

IUPACN-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C30H22N8OS/c1-17(39)34-30-36-23-12-11-20(14-24(23)40-30)27-25-28(31)32-16-33-29(25)38(37-27)15-21-13-19-9-5-6-10-22(19)35-26(21)18-7-3-2-4-8-18/h2-14,16H,15H2,1H3,(H2,31,32,33)(H,34,36,39)
InChIKeyWAFMVWDLUINDLV-UHFFFAOYSA-N
MW542.63 g/mol
LogP5.91
Rot. Bonds5

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

N-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58514978) has the molecular formula C30H22N8OS and a molecular weight of 542.63 g/mol. Its IUPAC name is N-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID58514978
Molecular FormulaC30H22N8OS
Molecular Weight542.63 g/mol
Exact Mass542.16
IUPAC NameN-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C30H22N8OS/c1-17(39)34-30-36-23-12-11-20(14-24(23)40-30)27-25-28(31)32-16-33-29(25)38(37-27)15-21-13-19-9-5-6-10-22(19)35-26(21)18-7-3-2-4-8-18/h2-14,16H,15H2,1H3,(H2,31,32,33)(H,34,36,39)
InChIKeyWAFMVWDLUINDLV-UHFFFAOYSA-N
XLogP5.91
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 58514978) is N-[6-[4-amino-1-[(2-phenylquinolin-3-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-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4)c4ncnc(N)c34)cc2s1.
What is the InChIKey of N-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is WAFMVWDLUINDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N8OS/c1-17(39)34-30-36-23-12-11-20(14-24(23)40-30)27-25-28(31)32-16-33-29(25)38(37-27)15-21-13-19-9-5-6-10-22(19)35-26(21)18-7-3-2-4-8-18/h2-14,16H,15H2,1H3,(H2,31,32,33)(H,34,36,39).
What are the key properties of N-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 542.63 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58514978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).