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

C31H30ClFN6O3S — CID 169132094

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

6-chloro-4-[[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-ethynylnaphthalen-2-ol (PubChem CID 169132094) has the molecular formula C31H30ClFN6O3S and a molecular weight of 621.14 g/mol. Its IUPAC name is 6-chloro-4-[[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-chloro-4-[[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-ethynylnaphthalen-2-ol
• PubChem CID: 169132094
• Molecular Formula: C31H30ClFN6O3S
• Molecular Weight: 621.14 g/mol
• Exact Mass: 620.18
• IUPAC Name: 6-chloro-4-[[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1c(Cl)ccc2cc(O)cc(Oc3nc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4s3)c12
• InChI: InChI=1S/C31H30ClFN6O3S/c1-2-22-23(32)7-4-17-10-21(40)11-24(25(17)22)42-30-35-26-27(38-14-19-5-6-20(15-38)34-19)36-29(37-28(26)43-30)41-16-31-8-3-9-39(31)13-18(33)12-31/h1,4,7,10-11,18-20,34,40H,3,5-6,8-9,12-16H2/t18-,19?,20?,31+/m1/s1
• InChIKey: BWIRANVIBBZVKX-RMIANRRMSA-N
• XLogP: 5.27
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.14
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-chloro-4-[[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-ethynylnaphthalen-2-ol (CID 169132094) is 6-chloro-4-[[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-ethynylnaphthalen-2-ol.

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

The canonical SMILES for 6-chloro-4-[[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-ethynylnaphthalen-2-ol is C#Cc1c(Cl)ccc2cc(O)cc(Oc3nc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4s3)c12.

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

The InChIKey is BWIRANVIBBZVKX-RMIANRRMSA-N. The full InChI is InChI=1S/C31H30ClFN6O3S/c1-2-22-23(32)7-4-17-10-21(40)11-24(25(17)22)42-30-35-26-27(38-14-19-5-6-20(15-38)34-19)36-29(37-28(26)43-30)41-16-31-8-3-9-39(31)13-18(33)12-31/h1,4,7,10-11,18-20,34,40H,3,5-6,8-9,12-16H2/t18-,19?,20?,31+/m1/s1.

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

6-chloro-4-[[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-ethynylnaphthalen-2-ol has a molecular weight of 621.14 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 169132094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).