N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

About N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 139427881) has the molecular formula C18H27IN6OS and a molecular weight of 502.43 g/mol. Its IUPAC name is N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name	N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID	139427881
Molecular Formula	C18H27IN6OS
Molecular Weight	502.43 g/mol
Exact Mass	502.10
IUPAC Name	N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILES	CC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1ncc(I)c3nncn13)CC2
InChI	InChI=1S/C18H27IN6OS/c1-17(2,3)27(26)23-14-5-4-6-18(14)7-9-24(10-8-18)16-20-11-13(19)15-22-21-12-25(15)16/h11-12,14,23H,4-10H2,1-3H3/t14-,27?/m1/s1
InChIKey	JTGQTUYFJKLTGX-VPTPNUDRSA-N
XLogP	2.92
TPSA	75.42 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.43
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 139427881) is N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1ncc(I)c3nncn13)CC2.

What is the InChIKey of N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is JTGQTUYFJKLTGX-VPTPNUDRSA-N. The full InChI is InChI=1S/C18H27IN6OS/c1-17(2,3)27(26)23-14-5-4-6-18(14)7-9-24(10-8-18)16-20-11-13(19)15-22-21-12-25(15)16/h11-12,14,23H,4-10H2,1-3H3/t14-,27?/m1/s1.

What are the key properties of N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 502.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139427881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).