4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C33H28F3N7O2 — CID 170186246

About 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170186246) has the molecular formula C33H28F3N7O2 and a molecular weight of 611.63 g/mol. Its IUPAC name is 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170186246
• Molecular Formula: C33H28F3N7O2
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.23
• IUPAC Name: 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCn6ccnc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H28F3N7O2/c1-2-22-25(35)5-4-19-12-21(44)13-23(27(19)22)29-28(36)30-24(15-38-29)31(42-11-10-41-9-7-37-26(41)17-42)40-32(39-30)45-18-33-6-3-8-43(33)16-20(34)14-33/h1,4-5,7,9,12-13,15,20,44H,3,6,8,10-11,14,16-18H2/t20-,33+/m1/s1
• InChIKey: WVLBYTSEAPCJCU-BPJXYHRLSA-N
• XLogP: 4.98
• TPSA: 92.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170186246) is 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCn6ccnc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is WVLBYTSEAPCJCU-BPJXYHRLSA-N. The full InChI is InChI=1S/C33H28F3N7O2/c1-2-22-25(35)5-4-19-12-21(44)13-23(27(19)22)29-28(36)30-24(15-38-29)31(42-11-10-41-9-7-37-26(41)17-42)40-32(39-30)45-18-33-6-3-8-43(33)16-20(34)14-33/h1,4-5,7,9,12-13,15,20,44H,3,6,8,10-11,14,16-18H2/t20-,33+/m1/s1.

What are the key properties of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 611.63 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170186246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).