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

C21H21Cl2N7O2 — CID 154606762

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3coc(C4CCCNC4)n3)c12
InChIInChI=1S/C21H21Cl2N7O2/c22-15-4-3-12(6-16(15)23)7-25-21-28-17-9-26-30(18(17)19(31)29-21)10-14-11-32-20(27-14)13-2-1-5-24-8-13/h3-4,6,9,11,13,24H,1-2,5,7-8,10H2,(H2,25,28,29,31)
InChIKeyQMRHIKIMVGFDGG-UHFFFAOYSA-N
MW474.35 g/mol
LogP3.54
Rot. Bonds6

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

5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606762) has the molecular formula C21H21Cl2N7O2 and a molecular weight of 474.35 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606762
Molecular FormulaC21H21Cl2N7O2
Molecular Weight474.35 g/mol
Exact Mass473.11
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3coc(C4CCCNC4)n3)c12
InChIInChI=1S/C21H21Cl2N7O2/c22-15-4-3-12(6-16(15)23)7-25-21-28-17-9-26-30(18(17)19(31)29-21)10-14-11-32-20(27-14)13-2-1-5-24-8-13/h3-4,6,9,11,13,24H,1-2,5,7-8,10H2,(H2,25,28,29,31)
InChIKeyQMRHIKIMVGFDGG-UHFFFAOYSA-N
XLogP3.54
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606762) is 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3coc(C4CCCNC4)n3)c12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QMRHIKIMVGFDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O2/c22-15-4-3-12(6-16(15)23)7-25-21-28-17-9-26-30(18(17)19(31)29-21)10-14-11-32-20(27-14)13-2-1-5-24-8-13/h3-4,6,9,11,13,24H,1-2,5,7-8,10H2,(H2,25,28,29,31).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 474.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).