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

C24H23Cl2N7O2 — CID 151953820

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1cccnc1)N1CCCC(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1
InChIInChI=1S/C24H23Cl2N7O2/c25-18-6-5-15(9-19(18)26)10-28-24-30-20-12-29-33(21(20)22(34)31-24)14-16-3-2-8-32(13-16)23(35)17-4-1-7-27-11-17/h1,4-7,9,11-12,16H,2-3,8,10,13-14H2,(H2,28,30,31,34)
InChIKeyTXFIQYKQAMFFFR-UHFFFAOYSA-N
MW512.40 g/mol
LogP3.99
Rot. Bonds6

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

5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 151953820) 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-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID151953820
Molecular FormulaC24H23Cl2N7O2
Molecular Weight512.40 g/mol
Exact Mass511.13
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1cccnc1)N1CCCC(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1
InChIInChI=1S/C24H23Cl2N7O2/c25-18-6-5-15(9-19(18)26)10-28-24-30-20-12-29-33(21(20)22(34)31-24)14-16-3-2-8-32(13-16)23(35)17-4-1-7-27-11-17/h1,4-7,9,11-12,16H,2-3,8,10,13-14H2,(H2,28,30,31,34)
InChIKeyTXFIQYKQAMFFFR-UHFFFAOYSA-N
XLogP3.99
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 151953820) is 5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=C(c1cccnc1)N1CCCC(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is TXFIQYKQAMFFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O2/c25-18-6-5-15(9-19(18)26)10-28-24-30-20-12-29-33(21(20)22(34)31-24)14-16-3-2-8-32(13-16)23(35)17-4-1-7-27-11-17/h1,4-7,9,11-12,16H,2-3,8,10,13-14H2,(H2,28,30,31,34).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-[[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 512.40 g/mol, XLogP of 3.99, 6 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-(pyridine-3-carbonyl)piperidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 151953820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).