8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one

C26H24ClFN6O2 — CID 170711975

About 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one

8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one (PubChem CID 170711975) has the molecular formula C26H24ClFN6O2 and a molecular weight of 506.97 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
• PubChem CID: 170711975
• Molecular Formula: C26H24ClFN6O2
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.16
• IUPAC Name: 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
• SMILES: Cc1nc2c(-c3ccc(Cl)cc3F)nc([C@]34CCO[C@H](c5cnn(C6CC6)c5)[C@H]3C4)nc2c(=O)n1C
• InChI: InChI=1S/C26H24ClFN6O2/c1-13-30-21-20(17-6-3-15(27)9-19(17)28)31-25(32-22(21)24(35)33(13)2)26-7-8-36-23(18(26)10-26)14-11-29-34(12-14)16-4-5-16/h3,6,9,11-12,16,18,23H,4-5,7-8,10H2,1-2H3/t18-,23-,26+/m1/s1
• InChIKey: MTICKCQIXZMAAC-BYPCIHSKSA-N
• XLogP: 4.44
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?

The IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one (CID 170711975) is 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?

The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one is Cc1nc2c(-c3ccc(Cl)cc3F)nc([C@]34CCO[C@H](c5cnn(C6CC6)c5)[C@H]3C4)nc2c(=O)n1C.

What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?

The InChIKey is MTICKCQIXZMAAC-BYPCIHSKSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c1-13-30-21-20(17-6-3-15(27)9-19(17)28)31-25(32-22(21)24(35)33(13)2)26-7-8-36-23(18(26)10-26)14-11-29-34(12-14)16-4-5-16/h3,6,9,11-12,16,18,23H,4-5,7-8,10H2,1-2H3/t18-,23-,26+/m1/s1.

What are the key properties of 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?

8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 506.97 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 170711975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).