1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone

C34H37F3N6O3 — CID 171767069

About 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone

1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone (PubChem CID 171767069) has the molecular formula C34H37F3N6O3 and a molecular weight of 634.70 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 171767069
• Molecular Formula: C34H37F3N6O3
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.29
• IUPAC Name: 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN(C(C)=O)[C@H](C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H37F3N6O3/c1-4-24-27(36)7-6-21-12-23(45)13-25(28(21)24)30-29(37)31-26(15-38-30)32(41-10-11-43(20(3)44)19(2)16-41)40-33(39-31)46-18-34-8-5-9-42(34)17-22(35)14-34/h6-7,12-13,15,19,22,45H,4-5,8-11,14,16-18H2,1-3H3/t19-,22-,34+/m1/s1
• InChIKey: ATEHLZMZMFSJPX-HCALTAMKSA-N
• XLogP: 5.40
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.70
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone (CID 171767069) is 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN(C(C)=O)[C@H](C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is ATEHLZMZMFSJPX-HCALTAMKSA-N. The full InChI is InChI=1S/C34H37F3N6O3/c1-4-24-27(36)7-6-21-12-23(45)13-25(28(21)24)30-29(37)31-26(15-38-30)32(41-10-11-43(20(3)44)19(2)16-41)40-33(39-31)46-18-34-8-5-9-42(34)17-22(35)14-34/h6-7,12-13,15,19,22,45H,4-5,8-11,14,16-18H2,1-3H3/t19-,22-,34+/m1/s1.

What are the key properties of 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone?

1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 634.70 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-ethyl-7-fluoro-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]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 171767069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).