3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C29H31ClN8S — CID 69204810

IUPAC3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(-c5nc6ccc(Cl)cc6s5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H31ClN8S/c1-36-12-14-37(15-13-36)21-7-9-22(10-8-21)38-28-25(27(31)32-17-33-28)26(35-38)18-2-4-19(5-3-18)29-34-23-11-6-20(30)16-24(23)39-29/h2-6,11,16-17,21-22H,7-10,12-15H2,1H3,(H2,31,32,33)
InChIKeyVDZATUFBCRGNAR-UHFFFAOYSA-N
MW559.14 g/mol
LogP5.74
Rot. Bonds4

About 3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 69204810) has the molecular formula C29H31ClN8S and a molecular weight of 559.14 g/mol. Its IUPAC name is 3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID69204810
Molecular FormulaC29H31ClN8S
Molecular Weight559.14 g/mol
Exact Mass558.21
IUPAC Name3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(-c5nc6ccc(Cl)cc6s5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H31ClN8S/c1-36-12-14-37(15-13-36)21-7-9-22(10-8-21)38-28-25(27(31)32-17-33-28)26(35-38)18-2-4-19(5-3-18)29-34-23-11-6-20(30)16-24(23)39-29/h2-6,11,16-17,21-22H,7-10,12-15H2,1H3,(H2,31,32,33)
InChIKeyVDZATUFBCRGNAR-UHFFFAOYSA-N
XLogP5.74
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.14
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 86586291
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,4-dichlorobenzenesulfonamide
CID 20817418
3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817002
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-ethyl-1,3-thiazol-2-amine
CID 20817091
3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817014
3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346735
3-(4-amino-3-methoxyphenyl)-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346975
2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3H-1,3-benzothiazol-2-amine
CID 154483500
3-(4-chlorophenyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633644
acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide
CID 86586251

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 69204810) is 3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3nc(-c4ccc(-c5nc6ccc(Cl)cc6s5)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VDZATUFBCRGNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN8S/c1-36-12-14-37(15-13-36)21-7-9-22(10-8-21)38-28-25(27(31)32-17-33-28)26(35-38)18-2-4-19(5-3-18)29-34-23-11-6-20(30)16-24(23)39-29/h2-6,11,16-17,21-22H,7-10,12-15H2,1H3,(H2,31,32,33).
What are the key properties of 3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 559.14 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 69204810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).