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

C22H23Cl2N7O3S2 — CID 58861811

IUPAC2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide
SMILESCn1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)c2cnc(NCCN3CCOCC3)nc21
InChIInChI=1S/C22H23Cl2N7O3S2/c1-30-21-16(13-26-22(27-21)25-6-7-31-8-10-34-11-9-31)19(28-30)14-2-4-15(5-3-14)29-36(32,33)17-12-18(23)35-20(17)24/h2-5,12-13,29H,6-11H2,1H3,(H,25,26,27)
InChIKeyIFKZHBHRMDQERH-UHFFFAOYSA-N
MW568.51 g/mol
LogP3.94
Rot. Bonds8

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

2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide (PubChem CID 58861811) has the molecular formula C22H23Cl2N7O3S2 and a molecular weight of 568.51 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide
PubChem CID58861811
Molecular FormulaC22H23Cl2N7O3S2
Molecular Weight568.51 g/mol
Exact Mass567.07
IUPAC Name2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide
SMILESCn1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)c2cnc(NCCN3CCOCC3)nc21
InChIInChI=1S/C22H23Cl2N7O3S2/c1-30-21-16(13-26-22(27-21)25-6-7-31-8-10-34-11-9-31)19(28-30)14-2-4-15(5-3-14)29-36(32,33)17-12-18(23)35-20(17)24/h2-5,12-13,29H,6-11H2,1H3,(H,25,26,27)
InChIKeyIFKZHBHRMDQERH-UHFFFAOYSA-N
XLogP3.94
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide (CID 58861811) is 2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide is Cn1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)c2cnc(NCCN3CCOCC3)nc21.
What is the InChIKey of 2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide?
The InChIKey is IFKZHBHRMDQERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N7O3S2/c1-30-21-16(13-26-22(27-21)25-6-7-31-8-10-34-11-9-31)19(28-30)14-2-4-15(5-3-14)29-36(32,33)17-12-18(23)35-20(17)24/h2-5,12-13,29H,6-11H2,1H3,(H,25,26,27).
What are the key properties of 2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide?
2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide has a molecular weight of 568.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 58861811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).