5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C32H30F3N5O4 — CID 177179929

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 177179929) has the molecular formula C32H30F3N5O4 and a molecular weight of 605.62 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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 177179929
• Molecular Formula: C32H30F3N5O4
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.22
• 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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N[C@@H]5CC[C@@H]5O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H30F3N5O4/c1-3-19-21(34)6-5-16-11-18(41)12-20(24(16)19)27-26(35)28-25(30(37-27)43-2)29(36-22-7-8-23(22)42)39-31(38-28)44-15-32-9-4-10-40(32)14-17(33)13-32/h1,5-6,11-12,17,22-23,41-42H,4,7-10,13-15H2,2H3,(H,36,38,39)/t17-,22-,23+,32+/m1/s1
• InChIKey: OLCUBGCKZHLDPY-XGGKMDHASA-N
• XLogP: 4.71
• TPSA: 112.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	4.71
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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 177179929) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N[C@@H]5CC[C@@H]5O)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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is OLCUBGCKZHLDPY-XGGKMDHASA-N. The full InChI is InChI=1S/C32H30F3N5O4/c1-3-19-21(34)6-5-16-11-18(41)12-20(24(16)19)27-26(35)28-25(30(37-27)43-2)29(36-22-7-8-23(22)42)39-31(38-28)44-15-32-9-4-10-40(32)14-17(33)13-32/h1,5-6,11-12,17,22-23,41-42H,4,7-10,13-15H2,2H3,(H,36,38,39)/t17-,22-,23+,32+/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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 605.62 g/mol, XLogP of 4.71, 7 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-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 177179929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).