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

C31H31ClF2N6O5 — CID 170362391

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

1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dihydroxyethanone (PubChem CID 170362391) has the molecular formula C31H31ClF2N6O5 and a molecular weight of 641.08 g/mol. Its IUPAC name is 1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dihydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dihydroxyethanone
• PubChem CID: 170362391
• Molecular Formula: C31H31ClF2N6O5
• Molecular Weight: 641.08 g/mol
• Exact Mass: 640.20
• IUPAC Name: 1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dihydroxyethanone
• SMILES: O=C(C(O)O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)ncc23)CC1
• InChI: InChI=1S/C31H31ClF2N6O5/c32-22-4-1-3-17-11-19(41)12-20(23(17)22)25-24(34)26-21(14-35-25)27(38-7-9-39(10-8-38)28(42)29(43)44)37-30(36-26)45-16-31-5-2-6-40(31)15-18(33)13-31/h1,3-4,11-12,14,18,29,41,43-44H,2,5-10,13,15-16H2/t18-,31+/m1/s1
• InChIKey: AUNRUMLEHTXKFS-OKXSDPAFSA-N
• XLogP: 3.26
• TPSA: 135.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.08
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dihydroxyethanone (CID 170362391) is 1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dihydroxyethanone.

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

The canonical SMILES for 1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dihydroxyethanone is O=C(C(O)O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)ncc23)CC1.

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

The InChIKey is AUNRUMLEHTXKFS-OKXSDPAFSA-N. The full InChI is InChI=1S/C31H31ClF2N6O5/c32-22-4-1-3-17-11-19(41)12-20(23(17)22)25-24(34)26-21(14-35-25)27(38-7-9-39(10-8-38)28(42)29(43)44)37-30(36-26)45-16-31-5-2-6-40(31)15-18(33)13-31/h1,3-4,11-12,14,18,29,41,43-44H,2,5-10,13,15-16H2/t18-,31+/m1/s1.

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

1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dihydroxyethanone has a molecular weight of 641.08 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dihydroxyethanone is sourced from PubChem (CID 170362391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).