N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

C26H28F3N7O3S — CID 58861820

IUPACN-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N7O3S/c1-17-14-18(6-7-22(17)34-40(37,38)20-5-3-4-19(15-20)26(27,28)29)23-21-16-31-25(32-24(21)35(2)33-23)30-8-9-36-10-12-39-13-11-36/h3-7,14-16,34H,8-13H2,1-2H3,(H,30,31,32)
InChIKeyKOUHLUJNUQZLRH-UHFFFAOYSA-N
MW575.62 g/mol
LogP3.90
Rot. Bonds8

About N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58861820) has the molecular formula C26H28F3N7O3S and a molecular weight of 575.62 g/mol. Its IUPAC name is N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58861820
Molecular FormulaC26H28F3N7O3S
Molecular Weight575.62 g/mol
Exact Mass575.19
IUPAC NameN-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N7O3S/c1-17-14-18(6-7-22(17)34-40(37,38)20-5-3-4-19(15-20)26(27,28)29)23-21-16-31-25(32-24(21)35(2)33-23)30-8-9-36-10-12-39-13-11-36/h3-7,14-16,34H,8-13H2,1-2H3,(H,30,31,32)
InChIKeyKOUHLUJNUQZLRH-UHFFFAOYSA-N
XLogP3.90
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58861820) is N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KOUHLUJNUQZLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3S/c1-17-14-18(6-7-22(17)34-40(37,38)20-5-3-4-19(15-20)26(27,28)29)23-21-16-31-25(32-24(21)35(2)33-23)30-8-9-36-10-12-39-13-11-36/h3-7,14-16,34H,8-13H2,1-2H3,(H,30,31,32).
What are the key properties of N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 575.62 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58861820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).