5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C24H23Cl2N7O2 — CID 154606759

About 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606759) has the molecular formula C24H23Cl2N7O2 and a molecular weight of 512.40 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 154606759
• Molecular Formula: C24H23Cl2N7O2
• Molecular Weight: 512.40 g/mol
• Exact Mass: 511.13
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1cccnc1C(=O)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1
• InChI: InChI=1S/C24H23Cl2N7O2/c1-14-3-2-8-27-20(14)23(35)32-9-6-16(7-10-32)33-21-19(13-29-33)30-24(31-22(21)34)28-12-15-4-5-17(25)18(26)11-15/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H2,28,30,31,34)
• InChIKey: DFMBNYXEVBBGSM-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606759) is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1cccnc1C(=O)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is DFMBNYXEVBBGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O2/c1-14-3-2-8-27-20(14)23(35)32-9-6-16(7-10-32)33-21-19(13-29-33)30-24(31-22(21)34)28-12-15-4-5-17(25)18(26)11-15/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H2,28,30,31,34).

What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 512.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).