N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine

C23H20ClN7OS — CID 108776652

IUPACN-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine
SMILESClc1cccc(-n2ncc3c(Nc4nc5ccc(CN6CCOCC6)cc5s4)ncnc32)c1
InChIInChI=1S/C23H20ClN7OS/c24-16-2-1-3-17(11-16)31-22-18(12-27-31)21(25-14-26-22)29-23-28-19-5-4-15(10-20(19)33-23)13-30-6-8-32-9-7-30/h1-5,10-12,14H,6-9,13H2,(H,25,26,28,29)
InChIKeyGGAJHADDDXXFGZ-UHFFFAOYSA-N
MW477.98 g/mol
LogP4.65
Rot. Bonds5

About N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine

N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 108776652) has the molecular formula C23H20ClN7OS and a molecular weight of 477.98 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID108776652
Molecular FormulaC23H20ClN7OS
Molecular Weight477.98 g/mol
Exact Mass477.11
IUPAC NameN-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine
SMILESClc1cccc(-n2ncc3c(Nc4nc5ccc(CN6CCOCC6)cc5s4)ncnc32)c1
InChIInChI=1S/C23H20ClN7OS/c24-16-2-1-3-17(11-16)31-22-18(12-27-31)21(25-14-26-22)29-23-28-19-5-4-15(10-20(19)33-23)13-30-6-8-32-9-7-30/h1-5,10-12,14H,6-9,13H2,(H,25,26,28,29)
InChIKeyGGAJHADDDXXFGZ-UHFFFAOYSA-N
XLogP4.65
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.98
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3-chlorophenyl)-N-(3,5-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476368
N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
CID 108771802
2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
CID 108773841
1-(3-chlorophenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017215
N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 108777072
1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017275
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 108763411
1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 17017238
1-(3-chlorophenyl)-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017293
6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine
CID 108776640
N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866423
2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate
CID 108740850

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine (CID 108776652) is N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine is Clc1cccc(-n2ncc3c(Nc4nc5ccc(CN6CCOCC6)cc5s4)ncnc32)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is GGAJHADDDXXFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7OS/c24-16-2-1-3-17(11-16)31-22-18(12-27-31)21(25-14-26-22)29-23-28-19-5-4-15(10-20(19)33-23)13-30-6-8-32-9-7-30/h1-5,10-12,14H,6-9,13H2,(H,25,26,28,29).
What are the key properties of N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine?
N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 477.98 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108776652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).