5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol

C34H32ClF3N6O2 — CID 171099612

About 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol

5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol (PubChem CID 171099612) has the molecular formula C34H32ClF3N6O2 and a molecular weight of 649.12 g/mol. Its IUPAC name is 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
• PubChem CID: 171099612
• Molecular Formula: C34H32ClF3N6O2
• Molecular Weight: 649.12 g/mol
• Exact Mass: 648.22
• IUPAC Name: 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
• SMILES: CC#Cc1nc(-c2cc(O)cc3ccc(F)c(Cl)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c12
• InChI: InChI=1S/C34H32ClF3N6O2/c1-2-4-25-27-31(29(38)30(40-25)23-12-22(45)11-18-5-8-24(37)28(35)26(18)23)41-33(42-32(27)43-15-20-6-7-21(16-43)39-20)46-17-34-9-3-10-44(34)14-19(36)13-34/h5,8,11-12,19-21,39,45H,3,6-7,9-10,13-17H2,1H3/t19-,20-,21+,34+/m1/s1
• InChIKey: SNIMJYMRLQPTQE-QICVSFCWSA-N
• XLogP: 5.75
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.12
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?

The IUPAC name of 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol (CID 171099612) is 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?

The canonical SMILES for 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol is CC#Cc1nc(-c2cc(O)cc3ccc(F)c(Cl)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c12.

What is the InChIKey of 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?

The InChIKey is SNIMJYMRLQPTQE-QICVSFCWSA-N. The full InChI is InChI=1S/C34H32ClF3N6O2/c1-2-4-25-27-31(29(38)30(40-25)23-12-22(45)11-18-5-8-24(37)28(35)26(18)23)41-33(42-32(27)43-15-20-6-7-21(16-43)39-20)46-17-34-9-3-10-44(34)14-19(36)13-34/h5,8,11-12,19-21,39,45H,3,6-7,9-10,13-17H2,1H3/t19-,20-,21+,34+/m1/s1.

What are the key properties of 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?

5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 649.12 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171099612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).