6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

C26H23N9OS — CID 58515163

IUPAC6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C26H23N9OS/c27-23-21-22(16-5-6-19-20(12-16)37-26(28)32-19)33-35(25(21)30-14-29-23)13-17-11-15-3-1-2-4-18(15)31-24(17)34-7-9-36-10-8-34/h1-6,11-12,14H,7-10,13H2,(H2,28,32)(H2,27,29,30)
InChIKeyYFEGYQRVLQBOTK-UHFFFAOYSA-N
MW509.60 g/mol
LogP3.70
Rot. Bonds4

About 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 58515163) has the molecular formula C26H23N9OS and a molecular weight of 509.60 g/mol. Its IUPAC name is 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
PubChem CID58515163
Molecular FormulaC26H23N9OS
Molecular Weight509.60 g/mol
Exact Mass509.17
IUPAC Name6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C26H23N9OS/c27-23-21-22(16-5-6-19-20(12-16)37-26(28)32-19)33-35(25(21)30-14-29-23)13-17-11-15-3-1-2-4-18(15)31-24(17)34-7-9-36-10-8-34/h1-6,11-12,14H,7-10,13H2,(H2,28,32)(H2,27,29,30)
InChIKeyYFEGYQRVLQBOTK-UHFFFAOYSA-N
XLogP3.70
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (CID 58515163) is 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)cc2s1.
What is the InChIKey of 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
The InChIKey is YFEGYQRVLQBOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9OS/c27-23-21-22(16-5-6-19-20(12-16)37-26(28)32-19)33-35(25(21)30-14-29-23)13-17-11-15-3-1-2-4-18(15)31-24(17)34-7-9-36-10-8-34/h1-6,11-12,14H,7-10,13H2,(H2,28,32)(H2,27,29,30).
What are the key properties of 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 509.60 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58515163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).