3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C23H23FN8O3S — CID 134448303

IUPAC3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(-c3ccc(F)c4[nH]ncc34)nn(C(C)C)c2n1
InChIInChI=1S/C23H23FN8O3S/c1-11(2)32-22-18(20(31-32)13-6-7-15(24)19-14(13)10-26-30-19)21(25)28-23(29-22)27-16-8-5-12(36(4,33)34)9-17(16)35-3/h5-11H,1-4H3,(H,26,30)(H3,25,27,28,29)
InChIKeyLPROZNDGZQFWPC-UHFFFAOYSA-N
MW510.56 g/mol
LogP3.83
Rot. Bonds6

About 3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine

3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 134448303) has the molecular formula C23H23FN8O3S and a molecular weight of 510.56 g/mol. Its IUPAC name is 3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID134448303
Molecular FormulaC23H23FN8O3S
Molecular Weight510.56 g/mol
Exact Mass510.16
IUPAC Name3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(-c3ccc(F)c4[nH]ncc34)nn(C(C)C)c2n1
InChIInChI=1S/C23H23FN8O3S/c1-11(2)32-22-18(20(31-32)13-6-7-15(24)19-14(13)10-26-30-19)21(25)28-23(29-22)27-16-8-5-12(36(4,33)34)9-17(16)35-3/h5-11H,1-4H3,(H,26,30)(H3,25,27,28,29)
InChIKeyLPROZNDGZQFWPC-UHFFFAOYSA-N
XLogP3.83
TPSA153.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 134448303) is 3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(-c3ccc(F)c4[nH]ncc34)nn(C(C)C)c2n1.
What is the InChIKey of 3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is LPROZNDGZQFWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O3S/c1-11(2)32-22-18(20(31-32)13-6-7-15(24)19-14(13)10-26-30-19)21(25)28-23(29-22)27-16-8-5-12(36(4,33)34)9-17(16)35-3/h5-11H,1-4H3,(H,26,30)(H3,25,27,28,29).
What are the key properties of 3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 510.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 134448303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).