7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one

C24H26ClF2N5O4 — CID 176974719

About 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one

7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 176974719) has the molecular formula C24H26ClF2N5O4 and a molecular weight of 521.95 g/mol. Its IUPAC name is 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 176974719
• Molecular Formula: C24H26ClF2N5O4
• Molecular Weight: 521.95 g/mol
• Exact Mass: 521.16
• IUPAC Name: 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
• SMILES: COc1ccc(CNc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)[nH]c(=O)c23)c(OC)c1
• InChI: InChI=1S/C24H26ClF2N5O4/c1-34-15-5-4-13(16(8-15)35-2)10-28-21-17-19(18(27)20(25)30-22(17)33)29-23(31-21)36-12-24-6-3-7-32(24)11-14(26)9-24/h4-5,8,14H,3,6-7,9-12H2,1-2H3,(H,30,33)(H,28,29,31)/t14-,24+/m1/s1
• InChIKey: WSZWSJQBJVQOBW-SHACYNPGSA-N
• XLogP: 3.70
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.95
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 176974719) is 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one is COc1ccc(CNc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)[nH]c(=O)c23)c(OC)c1.

What is the InChIKey of 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is WSZWSJQBJVQOBW-SHACYNPGSA-N. The full InChI is InChI=1S/C24H26ClF2N5O4/c1-34-15-5-4-13(16(8-15)35-2)10-28-21-17-19(18(27)20(25)30-22(17)33)29-23(31-21)36-12-24-6-3-7-32(24)11-14(26)9-24/h4-5,8,14H,3,6-7,9-12H2,1-2H3,(H,30,33)(H,28,29,31)/t14-,24+/m1/s1.

What are the key properties of 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?

7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 521.95 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 176974719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).