N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide

C30H34Cl3N7O2 — CID 135528553

About N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide

N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide (PubChem CID 135528553) has the molecular formula C30H34Cl3N7O2 and a molecular weight of 631.01 g/mol. Its IUPAC name is N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
• PubChem CID: 135528553
• Molecular Formula: C30H34Cl3N7O2
• Molecular Weight: 631.01 g/mol
• Exact Mass: 629.18
• IUPAC Name: N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
• SMILES: CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(N(C)C(=O)CNC4CCN(C)CC4)cc3)[nH]c(=O)c12
• InChI: InChI=1S/C30H34Cl3N7O2/c1-17(2)27-26-29(40(37-27)28-22(32)14-19(31)15-23(28)33)35-24(36-30(26)42)13-18-5-7-21(8-6-18)39(4)25(41)16-34-20-9-11-38(3)12-10-20/h5-8,14-15,17,20,34H,9-13,16H2,1-4H3,(H,35,36,42)
• InChIKey: OXOZFGNVFDFYQV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.01
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide?

The IUPAC name of N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide (CID 135528553) is N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide.

What is the SMILES notation for N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide?

The canonical SMILES for N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide is CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(N(C)C(=O)CNC4CCN(C)CC4)cc3)[nH]c(=O)c12.

What is the InChIKey of N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide?

The InChIKey is OXOZFGNVFDFYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl3N7O2/c1-17(2)27-26-29(40(37-27)28-22(32)14-19(31)15-23(28)33)35-24(36-30(26)42)13-18-5-7-21(8-6-18)39(4)25(41)16-34-20-9-11-38(3)12-10-20/h5-8,14-15,17,20,34H,9-13,16H2,1-4H3,(H,35,36,42).

What are the key properties of N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide?

N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide has a molecular weight of 631.01 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[(1-methylpiperidin-4-yl)amino]-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 135528553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).