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

C21H19Cl2N7O3 — CID 154606600

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1cocn1)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1
InChIInChI=1S/C21H19Cl2N7O3/c22-14-2-1-12(7-15(14)23)8-24-21-27-16-9-26-30(18(16)19(31)28-21)13-3-5-29(6-4-13)20(32)17-10-33-11-25-17/h1-2,7,9-11,13H,3-6,8H2,(H2,24,27,28,31)
InChIKeyVPQONEUBHNTWFG-UHFFFAOYSA-N
MW488.34 g/mol
LogP3.50
Rot. Bonds5

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

5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606600) has the molecular formula C21H19Cl2N7O3 and a molecular weight of 488.34 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606600
Molecular FormulaC21H19Cl2N7O3
Molecular Weight488.34 g/mol
Exact Mass487.09
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1cocn1)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1
InChIInChI=1S/C21H19Cl2N7O3/c22-14-2-1-12(7-15(14)23)8-24-21-27-16-9-26-30(18(16)19(31)28-21)13-3-5-29(6-4-13)20(32)17-10-33-11-25-17/h1-2,7,9-11,13H,3-6,8H2,(H2,24,27,28,31)
InChIKeyVPQONEUBHNTWFG-UHFFFAOYSA-N
XLogP3.50
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606600) is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-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-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=C(c1cocn1)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VPQONEUBHNTWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N7O3/c22-14-2-1-12(7-15(14)23)8-24-21-27-16-9-26-30(18(16)19(31)28-21)13-3-5-29(6-4-13)20(32)17-10-33-11-25-17/h1-2,7,9-11,13H,3-6,8H2,(H2,24,27,28,31).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 488.34 g/mol, XLogP of 3.50, 5 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-(1,3-oxazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).