[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide

C22H21ClN8O2S — CID 175736838

IUPAC[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide
SMILESCc1nn(C(C)c2nn(-c3cccc(CS(N)(=O)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIInChI=1S/C22H21ClN8O2S/c1-12-19-21(24)26-11-27-22(19)30(28-12)13(2)20-17-7-6-15(23)9-18(17)31(29-20)16-5-3-4-14(8-16)10-34(25,32)33/h3-9,11,13H,10H2,1-2H3,(H2,24,26,27)(H2,25,32,33)
InChIKeyNDYUMDDVDTYXKC-UHFFFAOYSA-N
MW496.98 g/mol
LogP3.11
Rot. Bonds5

About [3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide

[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide (PubChem CID 175736838) has the molecular formula C22H21ClN8O2S and a molecular weight of 496.98 g/mol. Its IUPAC name is [3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide
PubChem CID175736838
Molecular FormulaC22H21ClN8O2S
Molecular Weight496.98 g/mol
Exact Mass496.12
IUPAC Name[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide
SMILESCc1nn(C(C)c2nn(-c3cccc(CS(N)(=O)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIInChI=1S/C22H21ClN8O2S/c1-12-19-21(24)26-11-27-22(19)30(28-12)13(2)20-17-7-6-15(23)9-18(17)31(29-20)16-5-3-4-14(8-16)10-34(25,32)33/h3-9,11,13H,10H2,1-2H3,(H2,24,26,27)(H2,25,32,33)
InChIKeyNDYUMDDVDTYXKC-UHFFFAOYSA-N
XLogP3.11
TPSA147.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-[6-chloro-1-(1-methylindol-6-yl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 164520945
1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 164520972
1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 177382843
1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(furan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164520975
6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole
CID 175789695
1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164520959
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one
CID 144865817
6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole
CID 175789691
1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 89420685
5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,4-diphenylpyridazin-3-one
CID 139459073
1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 172687091
2-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpropanamide
CID 172690470

Frequently Asked Questions

What is the IUPAC name of [3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of [3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide (CID 175736838) is [3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for [3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for [3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide is Cc1nn(C(C)c2nn(-c3cccc(CS(N)(=O)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12.
What is the InChIKey of [3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is NDYUMDDVDTYXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8O2S/c1-12-19-21(24)26-11-27-22(19)30(28-12)13(2)20-17-7-6-15(23)9-18(17)31(29-20)16-5-3-4-14(8-16)10-34(25,32)33/h3-9,11,13H,10H2,1-2H3,(H2,24,26,27)(H2,25,32,33).
What are the key properties of [3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide?
[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 496.98 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 175736838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).