tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium

C25H33ClN6O3S2 — CID 174053168

About tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium

tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium (PubChem CID 174053168) has the molecular formula C25H33ClN6O3S2 and a molecular weight of 565.17 g/mol. Its IUPAC name is tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium
• PubChem CID: 174053168
• Molecular Formula: C25H33ClN6O3S2
• Molecular Weight: 565.17 g/mol
• Exact Mass: 564.17
• IUPAC Name: tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium
• SMILES: Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CC4)COCC5N[S+]([O-])C(C)(C)C)n(C)c3=O)ccc2n1
• InChI: InChI=1S/C25H33ClN6O3S2/c1-24(2,3)37(34)29-20-14-35-15-25(20)8-10-32(11-9-25)23-27-12-19(22(33)31(23)5)36-18-7-6-17-16(21(18)26)13-30(4)28-17/h6-7,12-13,20,29H,8-11,14-15H2,1-5H3
• InChIKey: KXYGWHLGWZWANA-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.17
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium (CID 174053168) is tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium is Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CC4)COCC5N[S+]([O-])C(C)(C)C)n(C)c3=O)ccc2n1.

What is the InChIKey of tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?

The InChIKey is KXYGWHLGWZWANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O3S2/c1-24(2,3)37(34)29-20-14-35-15-25(20)8-10-32(11-9-25)23-27-12-19(22(33)31(23)5)36-18-7-6-17-16(21(18)26)13-30(4)28-17/h6-7,12-13,20,29H,8-11,14-15H2,1-5H3.

What are the key properties of tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?

tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium has a molecular weight of 565.17 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174053168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).