N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide

C27H30Cl2N6O4S — CID 135992049

About N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide

N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide (PubChem CID 135992049) has the molecular formula C27H30Cl2N6O4S and a molecular weight of 605.55 g/mol. Its IUPAC name is N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide
• PubChem CID: 135992049
• Molecular Formula: C27H30Cl2N6O4S
• Molecular Weight: 605.55 g/mol
• Exact Mass: 604.14
• IUPAC Name: N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide
• SMILES: Cc1cc(Cl)cc(Cl)c1-n1nc(C(C)C)c2c(=O)[nH]c(Cc3ccc(NS(=O)(=O)CN4CCOCC4)cc3)nc21
• InChI: InChI=1S/C27H30Cl2N6O4S/c1-16(2)24-23-26(35(32-24)25-17(3)12-19(28)14-21(25)29)30-22(31-27(23)36)13-18-4-6-20(7-5-18)33-40(37,38)15-34-8-10-39-11-9-34/h4-7,12,14,16,33H,8-11,13,15H2,1-3H3,(H,30,31,36)
• InChIKey: PLLJROKCISUURG-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide?

The IUPAC name of N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide (CID 135992049) is N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide.

What is the SMILES notation for N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide?

The canonical SMILES for N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide is Cc1cc(Cl)cc(Cl)c1-n1nc(C(C)C)c2c(=O)[nH]c(Cc3ccc(NS(=O)(=O)CN4CCOCC4)cc3)nc21.

What is the InChIKey of N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide?

The InChIKey is PLLJROKCISUURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N6O4S/c1-16(2)24-23-26(35(32-24)25-17(3)12-19(28)14-21(25)29)30-22(31-27(23)36)13-18-4-6-20(7-5-18)33-40(37,38)15-34-8-10-39-11-9-34/h4-7,12,14,16,33H,8-11,13,15H2,1-3H3,(H,30,31,36).

What are the key properties of N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide?

N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide has a molecular weight of 605.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide is sourced from PubChem (CID 135992049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).