1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

C23H20ClN7O2 — CID 177382842

IUPAC1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(C(C)c2nn(-c3ccc4c(c3)OCCO4)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIInChI=1S/C23H20ClN7O2/c1-12-20-22(25)26-11-27-23(20)30(28-12)13(2)21-16-5-3-14(24)9-17(16)31(29-21)15-4-6-18-19(10-15)33-8-7-32-18/h3-6,9-11,13H,7-8H2,1-2H3,(H2,25,26,27)
InChIKeyTXZZBDRSAFDYQX-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.09
Rot. Bonds3

About 1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 177382842) has the molecular formula C23H20ClN7O2 and a molecular weight of 461.91 g/mol. Its IUPAC name is 1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID177382842
Molecular FormulaC23H20ClN7O2
Molecular Weight461.91 g/mol
Exact Mass461.14
IUPAC Name1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(C(C)c2nn(-c3ccc4c(c3)OCCO4)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIInChI=1S/C23H20ClN7O2/c1-12-20-22(25)26-11-27-23(20)30(28-12)13(2)21-16-5-3-14(24)9-17(16)31(29-21)15-4-6-18-19(10-15)33-8-7-32-18/h3-6,9-11,13H,7-8H2,1-2H3,(H2,25,26,27)
InChIKeyTXZZBDRSAFDYQX-UHFFFAOYSA-N
XLogP4.09
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

Anilinoquinazoline deriv. 29
CID 5329027
Pyrazolo[1,5-b]pyridazine deriv. 86
CID 6539428
n3-(3-Chloro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1-(6,7-dimethoxyquinazolin-4-yl)-1h-1,2,4-triazole-3,5-diamine
CID 24987314
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 993472
[3-(2-Chloro-benzyl)-5-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(3,4-dimethoxy-phenyl)-amine
CID 3228248
2-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyrimidin-3-amine
CID 5240344
N-[(2-chlorophenyl)methyl]-8,9-dimethoxy-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 16010576
1-(5-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16033908
1-(5-chloro-2-methylphenyl)-N-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16034009
2-[7-Methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]-5-pyridin-2-yl-1,2,4-triazol-3-amine
CID 127039548
5-(4-Chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine
CID 127041514
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
CID 11523998

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 177382842) is 1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1nn(C(C)c2nn(-c3ccc4c(c3)OCCO4)c3cc(Cl)ccc23)c2ncnc(N)c12.
What is the InChIKey of 1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is TXZZBDRSAFDYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O2/c1-12-20-22(25)26-11-27-23(20)30(28-12)13(2)21-16-5-3-14(24)9-17(16)31(29-21)15-4-6-18-19(10-15)33-8-7-32-18/h3-6,9-11,13H,7-8H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 461.91 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 177382842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).