5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C19H20Cl2N6O2 — CID 154606647

About 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606647) has the molecular formula C19H20Cl2N6O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 154606647
• Molecular Formula: C19H20Cl2N6O2
• Molecular Weight: 435.32 g/mol
• Exact Mass: 434.10
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCN3C[C@@H]4C[C@H]3CO4)c12
• InChI: InChI=1S/C19H20Cl2N6O2/c20-14-2-1-11(5-15(14)21)7-22-19-24-16-8-23-27(17(16)18(28)25-19)4-3-26-9-13-6-12(26)10-29-13/h1-2,5,8,12-13H,3-4,6-7,9-10H2,(H2,22,24,25,28)/t12-,13-/m0/s1
• InChIKey: QEFCYNQTNJKCGV-STQMWFEESA-N
• XLogP: 2.51
• TPSA: 88.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.32
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606647) is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCN3C[C@@H]4C[C@H]3CO4)c12.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is QEFCYNQTNJKCGV-STQMWFEESA-N. The full InChI is InChI=1S/C19H20Cl2N6O2/c20-14-2-1-11(5-15(14)21)7-22-19-24-16-8-23-27(17(16)18(28)25-19)4-3-26-9-13-6-12(26)10-29-13/h1-2,5,8,12-13H,3-4,6-7,9-10H2,(H2,22,24,25,28)/t12-,13-/m0/s1.

What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

5-[(3,4-dichlorophenyl)methylamino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 435.32 g/mol, XLogP of 2.51, 6 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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).