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

C19H16Cl2N6O2 — CID 151205376

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCOc3cccnc3)c12
InChIInChI=1S/C19H16Cl2N6O2/c20-14-4-3-12(8-15(14)21)9-23-19-25-16-11-24-27(17(16)18(28)26-19)6-7-29-13-2-1-5-22-10-13/h1-5,8,10-11H,6-7,9H2,(H2,23,25,26,28)
InChIKeyNJDXUWBITBDCMG-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.51
Rot. Bonds7

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

5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 151205376) has the molecular formula C19H16Cl2N6O2 and a molecular weight of 431.28 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID151205376
Molecular FormulaC19H16Cl2N6O2
Molecular Weight431.28 g/mol
Exact Mass430.07
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCOc3cccnc3)c12
InChIInChI=1S/C19H16Cl2N6O2/c20-14-4-3-12(8-15(14)21)9-23-19-25-16-11-24-27(17(16)18(28)26-19)6-7-29-13-2-1-5-22-10-13/h1-5,8,10-11H,6-7,9H2,(H2,23,25,26,28)
InChIKeyNJDXUWBITBDCMG-UHFFFAOYSA-N
XLogP3.51
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.51
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-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 151205376) is 5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCOc3cccnc3)c12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NJDXUWBITBDCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6O2/c20-14-4-3-12(8-15(14)21)9-23-19-25-16-11-24-27(17(16)18(28)26-19)6-7-29-13-2-1-5-22-10-13/h1-5,8,10-11H,6-7,9H2,(H2,23,25,26,28).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 431.28 g/mol, XLogP of 3.51, 7 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-(2-pyridin-3-yloxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 151205376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).