5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C32H33ClF2N6O4S — CID 175977162

About 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 175977162) has the molecular formula C32H33ClF2N6O4S and a molecular weight of 671.17 g/mol. Its IUPAC name is 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 175977162
• Molecular Formula: C32H33ClF2N6O4S
• Molecular Weight: 671.17 g/mol
• Exact Mass: 670.19
• IUPAC Name: 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: O=S1(=O)CCC2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6cccc(Cl)c56)ncc34)C2)N1
• InChI: InChI=1S/C32H33ClF2N6O4S/c33-24-5-1-4-19-12-21(42)13-22(25(19)24)27-26(35)28-23(15-36-27)29(40-9-2-6-31(17-40)8-11-46(43,44)39-31)38-30(37-28)45-18-32-7-3-10-41(32)16-20(34)14-32/h1,4-5,12-13,15,20,39,42H,2-3,6-11,14,16-18H2/t20-,31?,32+/m1/s1
• InChIKey: UBSNWLCSZLROCT-CKUKIEHJSA-N
• XLogP: 4.96
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.17
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 175977162) is 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is O=S1(=O)CCC2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6cccc(Cl)c56)ncc34)C2)N1.

What is the InChIKey of 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is UBSNWLCSZLROCT-CKUKIEHJSA-N. The full InChI is InChI=1S/C32H33ClF2N6O4S/c33-24-5-1-4-19-12-21(42)13-22(25(19)24)27-26(35)28-23(15-36-27)29(40-9-2-6-31(17-40)8-11-46(43,44)39-31)38-30(37-28)45-18-32-7-3-10-41(32)16-20(34)14-32/h1,4-5,12-13,15,20,39,42H,2-3,6-11,14,16-18H2/t20-,31?,32+/m1/s1.

What are the key properties of 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 671.17 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175977162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).