7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one

C24H25ClFN7O3S — CID 171756806

About 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one

7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 171756806) has the molecular formula C24H25ClFN7O3S and a molecular weight of 546.03 g/mol. Its IUPAC name is 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 171756806
• Molecular Formula: C24H25ClFN7O3S
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.14
• IUPAC Name: 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ccc(CNc2ncncc2[C@@H](C)NCCOc2nc(Cl)c(F)c3nc(SC)[nH]c(=O)c23)cc1
• InChI: InChI=1S/C24H25ClFN7O3S/c1-13(16-11-27-12-30-21(16)29-10-14-4-6-15(35-2)7-5-14)28-8-9-36-23-17-19(18(26)20(25)32-23)31-24(37-3)33-22(17)34/h4-7,11-13,28H,8-10H2,1-3H3,(H,27,29,30)(H,31,33,34)/t13-/m1/s1
• InChIKey: VUFUKRVCKFZJHC-CYBMUJFWSA-N
• XLogP: 3.97
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one (CID 171756806) is 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one is COc1ccc(CNc2ncncc2[C@@H](C)NCCOc2nc(Cl)c(F)c3nc(SC)[nH]c(=O)c23)cc1.

What is the InChIKey of 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is VUFUKRVCKFZJHC-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H25ClFN7O3S/c1-13(16-11-27-12-30-21(16)29-10-14-4-6-15(35-2)7-5-14)28-8-9-36-23-17-19(18(26)20(25)32-23)31-24(37-3)33-22(17)34/h4-7,11-13,28H,8-10H2,1-3H3,(H,27,29,30)(H,31,33,34)/t13-/m1/s1.

What are the key properties of 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one?

7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 546.03 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 171756806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).