8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one

C45H44Cl2F2N14O4 — CID 170711711

About 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one

8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 170711711) has the molecular formula C45H44Cl2F2N14O4 and a molecular weight of 953.84 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one
• PubChem CID: 170711711
• Molecular Formula: C45H44Cl2F2N14O4
• Molecular Weight: 953.84 g/mol
• Exact Mass: 952.30
• IUPAC Name: 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one
• SMILES: Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCC(Oc4cnn(C)c4)C3)nc2c(=O)n1C.Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCC[C@H](Oc4cnn(C)c4)C3)nc2c(=O)n1C
• InChI: InChI=1S/C23H23ClFN7O2.C22H21ClFN7O2/c1-13-27-20-19(17-7-6-14(24)9-18(17)25)28-23(29-21(20)22(33)31(13)3)32-8-4-5-15(12-32)34-16-10-26-30(2)11-16;1-12-26-19-18(16-5-4-13(23)8-17(16)24)27-22(28-20(19)21(32)30(12)3)31-7-6-14(11-31)33-15-9-25-29(2)10-15/h6-7,9-11,15H,4-5,8,12H2,1-3H3;4-5,8-10,14H,6-7,11H2,1-3H3/t15-;/m0./s1
• InChIKey: KCCPUQXOVJODEI-RSAXXLAASA-N
• XLogP: 6.16
• TPSA: 181.92 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.84
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?

The IUPAC name of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one (CID 170711711) is 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?

The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one is Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCC(Oc4cnn(C)c4)C3)nc2c(=O)n1C.Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCC[C@H](Oc4cnn(C)c4)C3)nc2c(=O)n1C.

What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?

The InChIKey is KCCPUQXOVJODEI-RSAXXLAASA-N. The full InChI is InChI=1S/C23H23ClFN7O2.C22H21ClFN7O2/c1-13-27-20-19(17-7-6-14(24)9-18(17)25)28-23(29-21(20)22(33)31(13)3)32-8-4-5-15(12-32)34-16-10-26-30(2)11-16;1-12-26-19-18(16-5-4-13(23)8-17(16)24)27-22(28-20(19)21(32)30(12)3)31-7-6-14(11-31)33-15-9-25-29(2)10-15/h6-7,9-11,15H,4-5,8,12H2,1-3H3;4-5,8-10,14H,6-7,11H2,1-3H3/t15-;/m0./s1.

What are the key properties of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?

8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 953.84 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 170711711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).