5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride

C19H23Cl3N6O3 — CID 154606894

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
SMILESCl.O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CC(O)CN3CCOCC3)c12
InChIInChI=1S/C19H22Cl2N6O3.ClH/c20-14-2-1-12(7-15(14)21)8-22-19-24-16-9-23-27(17(16)18(29)25-19)11-13(28)10-26-3-5-30-6-4-26;/h1-2,7,9,13,28H,3-6,8,10-11H2,(H2,22,24,25,29);1H
InChIKeyIMXLDMDJVSSTBJ-UHFFFAOYSA-N
MW489.79 g/mol
LogP2.15
Rot. Bonds7

About 5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride

5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (PubChem CID 154606894) has the molecular formula C19H23Cl3N6O3 and a molecular weight of 489.79 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
PubChem CID154606894
Molecular FormulaC19H23Cl3N6O3
Molecular Weight489.79 g/mol
Exact Mass488.09
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
SMILESCl.O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CC(O)CN3CCOCC3)c12
InChIInChI=1S/C19H22Cl2N6O3.ClH/c20-14-2-1-12(7-15(14)21)8-22-19-24-16-9-23-27(17(16)18(29)25-19)11-13(28)10-26-3-5-30-6-4-26;/h1-2,7,9,13,28H,3-6,8,10-11H2,(H2,22,24,25,29);1H
InChIKeyIMXLDMDJVSSTBJ-UHFFFAOYSA-N
XLogP2.15
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.79
LogP ≤ 52.15
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-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (CID 154606894) is 5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is Cl.O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CC(O)CN3CCOCC3)c12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?
The InChIKey is IMXLDMDJVSSTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N6O3.ClH/c20-14-2-1-12(7-15(14)21)8-22-19-24-16-9-23-27(17(16)18(29)25-19)11-13(28)10-26-3-5-30-6-4-26;/h1-2,7,9,13,28H,3-6,8,10-11H2,(H2,22,24,25,29);1H.
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?
5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride has a molecular weight of 489.79 g/mol, XLogP of 2.15, 7 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-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 154606894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).