5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C34H34F3N5O4 — CID 177180109

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 177180109) has the molecular formula C34H34F3N5O4 and a molecular weight of 633.67 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 177180109
• Molecular Formula: C34H34F3N5O4
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.26
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC(C)C)c4c(NCC5(O)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H34F3N5O4/c1-4-22-24(36)7-6-19-12-21(43)13-23(25(19)22)28-27(37)29-26(31(39-28)46-18(2)3)30(38-16-34(44)9-10-34)41-32(40-29)45-17-33-8-5-11-42(33)15-20(35)14-33/h1,6-7,12-13,18,20,43-44H,5,8-11,14-17H2,2-3H3,(H,38,40,41)/t20-,33+/m1/s1
• InChIKey: RYLJEPBDSHJBRS-BPJXYHRLSA-N
• XLogP: 5.49
• TPSA: 112.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
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 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 177180109) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC(C)C)c4c(NCC5(O)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is RYLJEPBDSHJBRS-BPJXYHRLSA-N. The full InChI is InChI=1S/C34H34F3N5O4/c1-4-22-24(36)7-6-19-12-21(43)13-23(25(19)22)28-27(37)29-26(31(39-28)46-18(2)3)30(38-16-34(44)9-10-34)41-32(40-29)45-17-33-8-5-11-42(33)15-20(35)14-33/h1,6-7,12-13,18,20,43-44H,5,8-11,14-17H2,2-3H3,(H,38,40,41)/t20-,33+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 633.67 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-hydroxycyclopropyl)methylamino]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 177180109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).