5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

C16H11Cl2FN6O2 — CID 151793213

IUPAC5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2c(F)nn(Cc3cocn3)c12
InChIInChI=1S/C16H11Cl2FN6O2/c17-10-2-1-8(3-11(10)18)4-20-16-22-12-13(15(26)23-16)25(24-14(12)19)5-9-6-27-7-21-9/h1-3,6-7H,4-5H2,(H2,20,22,23,26)
InChIKeyRXBBKLINBYIIKQ-UHFFFAOYSA-N
MW409.21 g/mol
LogP3.21
Rot. Bonds5

About 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 151793213) has the molecular formula C16H11Cl2FN6O2 and a molecular weight of 409.21 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID151793213
Molecular FormulaC16H11Cl2FN6O2
Molecular Weight409.21 g/mol
Exact Mass408.03
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2c(F)nn(Cc3cocn3)c12
InChIInChI=1S/C16H11Cl2FN6O2/c17-10-2-1-8(3-11(10)18)4-20-16-22-12-13(15(26)23-16)25(24-14(12)19)5-9-6-27-7-21-9/h1-3,6-7H,4-5H2,(H2,20,22,23,26)
InChIKeyRXBBKLINBYIIKQ-UHFFFAOYSA-N
XLogP3.21
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.21
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 151793213) is 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2c(F)nn(Cc3cocn3)c12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RXBBKLINBYIIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN6O2/c17-10-2-1-8(3-11(10)18)4-20-16-22-12-13(15(26)23-16)25(24-14(12)19)5-9-6-27-7-21-9/h1-3,6-7H,4-5H2,(H2,20,22,23,26).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 409.21 g/mol, XLogP of 3.21, 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]-3-fluoro-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 151793213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).