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

C22H20ClN7O — CID 177382840

IUPAC1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)c1
InChIInChI=1S/C22H20ClN7O/c1-12-19-21(24)25-11-26-22(19)29(27-12)13(2)20-17-8-7-14(23)9-18(17)30(28-20)15-5-4-6-16(10-15)31-3/h4-11,13H,1-3H3,(H2,24,25,26)
InChIKeyZIWOUFMOPJRBIW-UHFFFAOYSA-N
MW433.90 g/mol
LogP4.33
Rot. Bonds4

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

1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 177382840) has the molecular formula C22H20ClN7O and a molecular weight of 433.90 g/mol. Its IUPAC name is 1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID177382840
Molecular FormulaC22H20ClN7O
Molecular Weight433.90 g/mol
Exact Mass433.14
IUPAC Name1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)c1
InChIInChI=1S/C22H20ClN7O/c1-12-19-21(24)25-11-26-22(19)29(27-12)13(2)20-17-8-7-14(23)9-18(17)30(28-20)15-5-4-6-16(10-15)31-3/h4-11,13H,1-3H3,(H2,24,25,26)
InChIKeyZIWOUFMOPJRBIW-UHFFFAOYSA-N
XLogP4.33
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 177382840) is 1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)c1.
What is the InChIKey of 1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZIWOUFMOPJRBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O/c1-12-19-21(24)25-11-26-22(19)29(27-12)13(2)20-17-8-7-14(23)9-18(17)30(28-20)15-5-4-6-16(10-15)31-3/h4-11,13H,1-3H3,(H2,24,25,26).
What are the key properties of 1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 433.90 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 177382840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).