3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C30H23N7S — CID 121403199

IUPAC3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3cc(N)sc3c2)c2c(N)ncnc21
InChIInChI=1S/C30H23N7S/c1-17-6-2-4-8-22(17)27-21(12-18-7-3-5-9-23(18)35-27)15-37-30-26(29(32)33-16-34-30)28(36-37)20-11-10-19-14-25(31)38-24(19)13-20/h2-14,16H,15,31H2,1H3,(H2,32,33,34)
InChIKeyUJIKABJAFXMXNF-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.44
Rot. Bonds4

About 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 121403199) has the molecular formula C30H23N7S and a molecular weight of 513.63 g/mol. Its IUPAC name is 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID121403199
Molecular FormulaC30H23N7S
Molecular Weight513.63 g/mol
Exact Mass513.17
IUPAC Name3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3cc(N)sc3c2)c2c(N)ncnc21
InChIInChI=1S/C30H23N7S/c1-17-6-2-4-8-22(17)27-21(12-18-7-3-5-9-23(18)35-27)15-37-30-26(29(32)33-16-34-30)28(36-37)20-11-10-19-14-25(31)38-24(19)13-20/h2-14,16H,15,31H2,1H3,(H2,32,33,34)
InChIKeyUJIKABJAFXMXNF-UHFFFAOYSA-N
XLogP6.44
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 121403199) is 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3cc(N)sc3c2)c2c(N)ncnc21.
What is the InChIKey of 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UJIKABJAFXMXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N7S/c1-17-6-2-4-8-22(17)27-21(12-18-7-3-5-9-23(18)35-27)15-37-30-26(29(32)33-16-34-30)28(36-37)20-11-10-19-14-25(31)38-24(19)13-20/h2-14,16H,15,31H2,1H3,(H2,32,33,34).
What are the key properties of 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 513.63 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 121403199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).