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

C22H21Cl2N7O — CID 154606613

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(C3CCN(c4ccccn4)CC3)c12
InChIInChI=1S/C22H21Cl2N7O/c23-16-5-4-14(11-17(16)24)12-26-22-28-18-13-27-31(20(18)21(32)29-22)15-6-9-30(10-7-15)19-3-1-2-8-25-19/h1-5,8,11,13,15H,6-7,9-10,12H2,(H2,26,28,29,32)
InChIKeyVDKRVTOPSLCZFI-UHFFFAOYSA-N
MW470.36 g/mol
LogP4.28
Rot. Bonds5

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

5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606613) has the molecular formula C22H21Cl2N7O and a molecular weight of 470.36 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606613
Molecular FormulaC22H21Cl2N7O
Molecular Weight470.36 g/mol
Exact Mass469.12
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(C3CCN(c4ccccn4)CC3)c12
InChIInChI=1S/C22H21Cl2N7O/c23-16-5-4-14(11-17(16)24)12-26-22-28-18-13-27-31(20(18)21(32)29-22)15-6-9-30(10-7-15)19-3-1-2-8-25-19/h1-5,8,11,13,15H,6-7,9-10,12H2,(H2,26,28,29,32)
InChIKeyVDKRVTOPSLCZFI-UHFFFAOYSA-N
XLogP4.28
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.28
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-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606613) is 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(C3CCN(c4ccccn4)CC3)c12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VDKRVTOPSLCZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N7O/c23-16-5-4-14(11-17(16)24)12-26-22-28-18-13-27-31(20(18)21(32)29-22)15-6-9-30(10-7-15)19-3-1-2-8-25-19/h1-5,8,11,13,15H,6-7,9-10,12H2,(H2,26,28,29,32).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 470.36 g/mol, XLogP of 4.28, 5 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-pyridin-2-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).