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

C24H23Cl2N7O3 — CID 154606651

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

5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606651) has the molecular formula C24H23Cl2N7O3 and a molecular weight of 528.40 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 154606651
• Molecular Formula: C24H23Cl2N7O3
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.12
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: COc1ccncc1C(=O)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1
• InChI: InChI=1S/C24H23Cl2N7O3/c1-36-20-4-7-27-12-16(20)23(35)32-8-5-15(6-9-32)33-21-19(13-29-33)30-24(31-22(21)34)28-11-14-2-3-17(25)18(26)10-14/h2-4,7,10,12-13,15H,5-6,8-9,11H2,1H3,(H2,28,30,31,34)
• InChIKey: QMHPZHKCOKHBCQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606651) is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-3-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-(4-methoxypyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is COc1ccncc1C(=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-(4-methoxypyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is QMHPZHKCOKHBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O3/c1-36-20-4-7-27-12-16(20)23(35)32-8-5-15(6-9-32)33-21-19(13-29-33)30-24(31-22(21)34)28-11-14-2-3-17(25)18(26)10-14/h2-4,7,10,12-13,15H,5-6,8-9,11H2,1H3,(H2,28,30,31,34).

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

5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 528.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).