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

C24H23Cl2N7O3 — CID 154606629

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccnc(C(=O)N2CCC(n3ncc4nc(NCc5ccc(Cl)c(Cl)c5)[nH]c(=O)c43)CC2)c1
InChIInChI=1S/C24H23Cl2N7O3/c1-36-16-4-7-27-19(11-16)23(35)32-8-5-15(6-9-32)33-21-20(13-29-33)30-24(31-22(21)34)28-12-14-2-3-17(25)18(26)10-14/h2-4,7,10-11,13,15H,5-6,8-9,12H2,1H3,(H2,28,30,31,34)
InChIKeyZKAMCKJHCWXQJO-UHFFFAOYSA-N
MW528.40 g/mol
LogP3.92
Rot. Bonds6

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

5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606629) 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-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606629
Molecular FormulaC24H23Cl2N7O3
Molecular Weight528.40 g/mol
Exact Mass527.12
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccnc(C(=O)N2CCC(n3ncc4nc(NCc5ccc(Cl)c(Cl)c5)[nH]c(=O)c43)CC2)c1
InChIInChI=1S/C24H23Cl2N7O3/c1-36-16-4-7-27-19(11-16)23(35)32-8-5-15(6-9-32)33-21-20(13-29-33)30-24(31-22(21)34)28-12-14-2-3-17(25)18(26)10-14/h2-4,7,10-11,13,15H,5-6,8-9,12H2,1H3,(H2,28,30,31,34)
InChIKeyZKAMCKJHCWXQJO-UHFFFAOYSA-N
XLogP3.92
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carboxamide
CID 44443746
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carboxamide
CID 44443747
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide
CID 141245185
5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606887
(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366385
1-(3-chloropyridin-2-yl)-N-(2-(isopropylcarbamoyl)-6-methylphenyl)-3-methoxy-1h-pyrazole-5-carboxamide
CID 129733185
N-(4-chloro-2-methyl-6-(propylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-3-methoxy-1h-pyrazole-5-carboxamide
CID 129733190
N-(4-chloro2-(cyclohexylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-3-isopropoxy-1h-pyrazole-5-carboxamide
CID 129733192
N-(2-(butylcarbamoyl)-4-chlorophenyl)-1-(3-chloro pyridin-2-yl)-3-methoxy-1h-pyrazole-5-carboxamide
CID 129733197
N-(4-chloro-2-(isobutylcarbamoyl)-6-methylphenyl)-1-(3-chloropyridin-2-yl)-3-methoxy-1h-pyrazole-5-car boxamide
CID 129733227
1-(3-chloropyridin-2-yl)-3-methoxy-N-(2-methyl-6-(propylcarbamoyl)phenyl)-1h-pyrazole-5-carboxamide
CID 129733230
N-(4-chloro-2-(isopropylcarbamoyl)phenyl)-1-(3-chloro-pyridin-2-yl)-3-methoxy-1h-pyrazole-5-carboxamide
CID 129733249

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-2-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-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606629) is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-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-(4-methoxypyridine-2-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-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is COc1ccnc(C(=O)N2CCC(n3ncc4nc(NCc5ccc(Cl)c(Cl)c5)[nH]c(=O)c43)CC2)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZKAMCKJHCWXQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O3/c1-36-16-4-7-27-19(11-16)23(35)32-8-5-15(6-9-32)33-21-20(13-29-33)30-24(31-22(21)34)28-12-14-2-3-17(25)18(26)10-14/h2-4,7,10-11,13,15H,5-6,8-9,12H2,1H3,(H2,28,30,31,34).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-[1-(4-methoxypyridine-2-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-2-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).