5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide

C22H24ClN7O3S2 — CID 58861819

IUPAC5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide
SMILESCn1nc(-c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)c2cnc(NCCN3CCOCC3)nc21
InChIInChI=1S/C22H24ClN7O3S2/c1-29-21-17(14-25-22(26-21)24-8-9-30-10-12-33-13-11-30)20(27-29)15-2-4-16(5-3-15)28-35(31,32)19-7-6-18(23)34-19/h2-7,14,28H,8-13H2,1H3,(H,24,25,26)
InChIKeyXVIPKIRSHKAITK-UHFFFAOYSA-N
MW534.07 g/mol
LogP3.29
Rot. Bonds8

About 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide

5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide (PubChem CID 58861819) has the molecular formula C22H24ClN7O3S2 and a molecular weight of 534.07 g/mol. Its IUPAC name is 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide
PubChem CID58861819
Molecular FormulaC22H24ClN7O3S2
Molecular Weight534.07 g/mol
Exact Mass533.11
IUPAC Name5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide
SMILESCn1nc(-c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)c2cnc(NCCN3CCOCC3)nc21
InChIInChI=1S/C22H24ClN7O3S2/c1-29-21-17(14-25-22(26-21)24-8-9-30-10-12-33-13-11-30)20(27-29)15-2-4-16(5-3-15)28-35(31,32)19-7-6-18(23)34-19/h2-7,14,28H,8-13H2,1H3,(H,24,25,26)
InChIKeyXVIPKIRSHKAITK-UHFFFAOYSA-N
XLogP3.29
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.07
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide (CID 58861819) is 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide is Cn1nc(-c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)c2cnc(NCCN3CCOCC3)nc21.
What is the InChIKey of 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide?
The InChIKey is XVIPKIRSHKAITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O3S2/c1-29-21-17(14-25-22(26-21)24-8-9-30-10-12-33-13-11-30)20(27-29)15-2-4-16(5-3-15)28-35(31,32)19-7-6-18(23)34-19/h2-7,14,28H,8-13H2,1H3,(H,24,25,26).
What are the key properties of 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide?
5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide has a molecular weight of 534.07 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 58861819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).