N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide

C23H27ClN8O4S — CID 164581105

About N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide

N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide (PubChem CID 164581105) has the molecular formula C23H27ClN8O4S and a molecular weight of 547.04 g/mol. Its IUPAC name is N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide
• PubChem CID: 164581105
• Molecular Formula: C23H27ClN8O4S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.16
• IUPAC Name: N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide
• SMILES: COc1ccnc(S(=O)(=O)Nc2ccc(-c3nc(NCCN(C)CCO)c4c(C)[nH]nc4n3)cc2Cl)c1
• InChI: InChI=1S/C23H27ClN8O4S/c1-14-20-22(26-8-9-32(2)10-11-33)27-21(28-23(20)30-29-14)15-4-5-18(17(24)12-15)31-37(34,35)19-13-16(36-3)6-7-25-19/h4-7,12-13,31,33H,8-11H2,1-3H3,(H2,26,27,28,29,30)
• InChIKey: YYDKCKNOQAJSCM-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 158.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide?

The IUPAC name of N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide (CID 164581105) is N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide.

What is the SMILES notation for N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide?

The canonical SMILES for N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide is COc1ccnc(S(=O)(=O)Nc2ccc(-c3nc(NCCN(C)CCO)c4c(C)[nH]nc4n3)cc2Cl)c1.

What is the InChIKey of N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide?

The InChIKey is YYDKCKNOQAJSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O4S/c1-14-20-22(26-8-9-32(2)10-11-33)27-21(28-23(20)30-29-14)15-4-5-18(17(24)12-15)31-37(34,35)19-13-16(36-3)6-7-25-19/h4-7,12-13,31,33H,8-11H2,1-3H3,(H2,26,27,28,29,30).

What are the key properties of N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide?

N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide has a molecular weight of 547.04 g/mol, XLogP of 2.52, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide is sourced from PubChem (CID 164581105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).