9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide

C21H27ClFN7O3S — CID 164535103

IUPAC9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide
SMILESO=S1(=O)NCC2(CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(Cl)ncc34)C2)N1
InChIInChI=1S/C21H27ClFN7O3S/c22-17-15(23)16-14(10-24-17)18(29-7-1-4-20(12-29)11-25-34(31,32)28-20)27-19(26-16)33-13-21-5-2-8-30(21)9-3-6-21/h10,25,28H,1-9,11-13H2
InChIKeyYEYYKVDWFXZJQC-UHFFFAOYSA-N
MW512.01 g/mol
LogP1.60
Rot. Bonds4

About 9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide

9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 164535103) has the molecular formula C21H27ClFN7O3S and a molecular weight of 512.01 g/mol. Its IUPAC name is 9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID164535103
Molecular FormulaC21H27ClFN7O3S
Molecular Weight512.01 g/mol
Exact Mass511.16
IUPAC Name9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide
SMILESO=S1(=O)NCC2(CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(Cl)ncc34)C2)N1
InChIInChI=1S/C21H27ClFN7O3S/c22-17-15(23)16-14(10-24-17)18(29-7-1-4-20(12-29)11-25-34(31,32)28-20)27-19(26-16)33-13-21-5-2-8-30(21)9-3-6-21/h10,25,28H,1-9,11-13H2
InChIKeyYEYYKVDWFXZJQC-UHFFFAOYSA-N
XLogP1.60
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of 9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide (CID 164535103) is 9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for 9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for 9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide is O=S1(=O)NCC2(CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(Cl)ncc34)C2)N1.
What is the InChIKey of 9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is YEYYKVDWFXZJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN7O3S/c22-17-15(23)16-14(10-24-17)18(29-7-1-4-20(12-29)11-25-34(31,32)28-20)27-19(26-16)33-13-21-5-2-8-30(21)9-3-6-21/h10,25,28H,1-9,11-13H2.
What are the key properties of 9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide?
9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 512.01 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 164535103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).