(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C19H29BrN6OS — CID 164832689

IUPAC(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ncnc2c1Br
InChIInChI=1S/C19H29BrN6OS/c1-13-15(20)16-21-12-22-26(16)17(23-13)25-10-8-19(9-11-25)7-5-6-14(19)24-28(27)18(2,3)4/h12,14,24H,5-11H2,1-4H3/t14-,28-/m1/s1
InChIKeyDTPKEXZJWKXBHV-GMYLUUGSSA-N
MW469.45 g/mol
LogP3.39
Rot. Bonds3

About (R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 164832689) has the molecular formula C19H29BrN6OS and a molecular weight of 469.45 g/mol. Its IUPAC name is (R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID164832689
Molecular FormulaC19H29BrN6OS
Molecular Weight469.45 g/mol
Exact Mass468.13
IUPAC Name(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ncnc2c1Br
InChIInChI=1S/C19H29BrN6OS/c1-13-15(20)16-21-12-22-26(16)17(23-13)25-10-8-19(9-11-25)7-5-6-14(19)24-28(27)18(2,3)4/h12,14,24H,5-11H2,1-4H3/t14-,28-/m1/s1
InChIKeyDTPKEXZJWKXBHV-GMYLUUGSSA-N
XLogP3.39
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 164832689) is (R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ncnc2c1Br.
What is the InChIKey of (R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is DTPKEXZJWKXBHV-GMYLUUGSSA-N. The full InChI is InChI=1S/C19H29BrN6OS/c1-13-15(20)16-21-12-22-26(16)17(23-13)25-10-8-19(9-11-25)7-5-6-14(19)24-28(27)18(2,3)4/h12,14,24H,5-11H2,1-4H3/t14-,28-/m1/s1.
What are the key properties of (R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 469.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164832689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).