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

C26H23N9S — CID 58515004

IUPAC6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C26H23N9S/c27-23-21-22(16-7-8-19-20(12-16)36-26(28)32-19)33-35(25(21)30-14-29-23)13-17-11-15-5-1-2-6-18(15)31-24(17)34-9-3-4-10-34/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H2,28,32)(H2,27,29,30)
InChIKeyICUSUBUUWTYLGU-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.46
Rot. Bonds4

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

6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 58515004) has the molecular formula C26H23N9S and a molecular weight of 493.60 g/mol. Its IUPAC name is 6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
PubChem CID58515004
Molecular FormulaC26H23N9S
Molecular Weight493.60 g/mol
Exact Mass493.18
IUPAC Name6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C26H23N9S/c27-23-21-22(16-7-8-19-20(12-16)36-26(28)32-19)33-35(25(21)30-14-29-23)13-17-11-15-5-1-2-6-18(15)31-24(17)34-9-3-4-10-34/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H2,28,32)(H2,27,29,30)
InChIKeyICUSUBUUWTYLGU-UHFFFAOYSA-N
XLogP4.46
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[(2-pyrrolidin-1-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-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (CID 58515004) is 6-[4-amino-1-[(2-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1.
What is the InChIKey of 6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
The InChIKey is ICUSUBUUWTYLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9S/c27-23-21-22(16-7-8-19-20(12-16)36-26(28)32-19)33-35(25(21)30-14-29-23)13-17-11-15-5-1-2-6-18(15)31-24(17)34-9-3-4-10-34/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H2,28,32)(H2,27,29,30).
What are the key properties of 6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 493.60 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58515004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).