2-[2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methyldiazinan-1-yl]-1-phenylethanone

C28H31ClF2N6O3 — CID 176727345

About 2-[2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methyldiazinan-1-yl]-1-phenylethanone

2-[2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methyldiazinan-1-yl]-1-phenylethanone (PubChem CID 176727345) has the molecular formula C28H31ClF2N6O3 and a molecular weight of 573.04 g/mol. Its IUPAC name is 2-[2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methyldiazinan-1-yl]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methyldiazinan-1-yl]-1-phenylethanone
• PubChem CID: 176727345
• Molecular Formula: C28H31ClF2N6O3
• Molecular Weight: 573.04 g/mol
• Exact Mass: 572.21
• IUPAC Name: 2-[2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methyldiazinan-1-yl]-1-phenylethanone
• SMILES: CC1(O)CCN(CC(=O)c2ccccc2)N(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)ncc23)C1
• InChI: InChI=1S/C28H31ClF2N6O3/c1-27(39)9-11-36(15-21(38)18-6-3-2-4-7-18)37(16-27)25-20-13-32-24(29)22(31)23(20)33-26(34-25)40-17-28-8-5-10-35(28)14-19(30)12-28/h2-4,6-7,13,19,39H,5,8-12,14-17H2,1H3/t19-,27?,28+/m1/s1
• InChIKey: ICFZWNYRZDARQH-WNUOQIARSA-N
• XLogP: 3.83
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.04
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methyldiazinan-1-yl]-1-phenylethanone (CID 176727345) is 2-[2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methyldiazinan-1-yl]-1-phenylethanone.

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

The canonical SMILES for 2-[2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methyldiazinan-1-yl]-1-phenylethanone is CC1(O)CCN(CC(=O)c2ccccc2)N(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)ncc23)C1.

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

The InChIKey is ICFZWNYRZDARQH-WNUOQIARSA-N. The full InChI is InChI=1S/C28H31ClF2N6O3/c1-27(39)9-11-36(15-21(38)18-6-3-2-4-7-18)37(16-27)25-20-13-32-24(29)22(31)23(20)33-26(34-25)40-17-28-8-5-10-35(28)14-19(30)12-28/h2-4,6-7,13,19,39H,5,8-12,14-17H2,1H3/t19-,27?,28+/m1/s1.

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

2-[2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methyldiazinan-1-yl]-1-phenylethanone has a molecular weight of 573.04 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methyldiazinan-1-yl]-1-phenylethanone is sourced from PubChem (CID 176727345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).