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

C22H23Cl4N7O — CID 154606614

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(C3CCN(c4cccnc4)CC3)c12
InChIInChI=1S/C22H21Cl2N7O.2ClH/c23-17-4-3-14(10-18(17)24)11-26-22-28-19-13-27-31(20(19)21(32)29-22)15-5-8-30(9-6-15)16-2-1-7-25-12-16;;/h1-4,7,10,12-13,15H,5-6,8-9,11H2,(H2,26,28,29,32);2*1H
InChIKeyRAAJOWVNPUIRAV-UHFFFAOYSA-N
MW543.29 g/mol
LogP5.12
Rot. Bonds5

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

5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride (PubChem CID 154606614) has the molecular formula C22H23Cl4N7O and a molecular weight of 543.29 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride
PubChem CID154606614
Molecular FormulaC22H23Cl4N7O
Molecular Weight543.29 g/mol
Exact Mass541.07
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(C3CCN(c4cccnc4)CC3)c12
InChIInChI=1S/C22H21Cl2N7O.2ClH/c23-17-4-3-14(10-18(17)24)11-26-22-28-19-13-27-31(20(19)21(32)29-22)15-5-8-30(9-6-15)16-2-1-7-25-12-16;;/h1-4,7,10,12-13,15H,5-6,8-9,11H2,(H2,26,28,29,32);2*1H
InChIKeyRAAJOWVNPUIRAV-UHFFFAOYSA-N
XLogP5.12
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.29
LogP ≤ 55.12
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-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride (CID 154606614) is 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride is Cl.Cl.O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(C3CCN(c4cccnc4)CC3)c12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride?
The InChIKey is RAAJOWVNPUIRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N7O.2ClH/c23-17-4-3-14(10-18(17)24)11-26-22-28-19-13-27-31(20(19)21(32)29-22)15-5-8-30(9-6-15)16-2-1-7-25-12-16;;/h1-4,7,10,12-13,15H,5-6,8-9,11H2,(H2,26,28,29,32);2*1H.
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride?
5-[(3,4-dichlorophenyl)methylamino]-1-(1-pyridin-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride has a molecular weight of 543.29 g/mol, XLogP of 5.12, 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-3-ylpiperidin-4-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride is sourced from PubChem (CID 154606614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).