2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine

C31H30ClFN6O2S — CID 175939318

About 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine

2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine (PubChem CID 175939318) has the molecular formula C31H30ClFN6O2S and a molecular weight of 605.14 g/mol. Its IUPAC name is 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine.

Molecular Properties

• Compound Name: 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine
• PubChem CID: 175939318
• Molecular Formula: C31H30ClFN6O2S
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.18
• IUPAC Name: 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine
• SMILES: C#Cc1c(Cl)ccc2cccc(Oc3nc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4s3)c12
• InChI: InChI=1S/C31H30ClFN6O2S/c1-2-22-23(32)10-7-18-5-3-6-24(25(18)22)41-30-35-26-27(38-15-20-8-9-21(16-38)34-20)36-29(37-28(26)42-30)40-17-31-11-4-12-39(31)14-19(33)13-31/h1,3,5-7,10,19-21,34H,4,8-9,11-17H2/t19-,20?,21?,31+/m1/s1
• InChIKey: ZTOINXVNOKQHSQ-OMZRQKTPSA-N
• XLogP: 5.56
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	5.56
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 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine?

The IUPAC name of 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine (CID 175939318) is 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine.

What is the SMILES notation for 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine?

The canonical SMILES for 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine is C#Cc1c(Cl)ccc2cccc(Oc3nc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4s3)c12.

What is the InChIKey of 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine?

The InChIKey is ZTOINXVNOKQHSQ-OMZRQKTPSA-N. The full InChI is InChI=1S/C31H30ClFN6O2S/c1-2-22-23(32)10-7-18-5-3-6-24(25(18)22)41-30-35-26-27(38-15-20-8-9-21(16-38)34-20)36-29(37-28(26)42-30)40-17-31-11-4-12-39(31)14-19(33)13-31/h1,3,5-7,10,19-21,34H,4,8-9,11-17H2/t19-,20?,21?,31+/m1/s1.

What are the key properties of 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine?

2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine has a molecular weight of 605.14 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-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]pyrimidine is sourced from PubChem (CID 175939318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).