(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C26H27N9OS — CID 146466929

IUPAC(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(-n6cncn6)cccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C26H27N9OS/c1-17-23(27)26(14-36-17)6-10-33(11-7-26)25-31-13-21(24-30-9-12-34(24)25)37-20-5-8-29-22-18(20)3-2-4-19(22)35-16-28-15-32-35/h2-5,8-9,12-13,15-17,23H,6-7,10-11,14,27H2,1H3/t17-,23+/m0/s1
InChIKeyGCRDYOJFHXGZLB-GAJHUEQPSA-N
MW513.63 g/mol
LogP3.34
Rot. Bonds4

About (3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146466929) has the molecular formula C26H27N9OS and a molecular weight of 513.63 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146466929
Molecular FormulaC26H27N9OS
Molecular Weight513.63 g/mol
Exact Mass513.21
IUPAC Name(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(-n6cncn6)cccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C26H27N9OS/c1-17-23(27)26(14-36-17)6-10-33(11-7-26)25-31-13-21(24-30-9-12-34(24)25)37-20-5-8-29-22-18(20)3-2-4-19(22)35-16-28-15-32-35/h2-5,8-9,12-13,15-17,23H,6-7,10-11,14,27H2,1H3/t17-,23+/m0/s1
InChIKeyGCRDYOJFHXGZLB-GAJHUEQPSA-N
XLogP3.34
TPSA112.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[[6-(1-Methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane
CID 71536095
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine
CID 89443384
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-ylmethyl)quinolin-3-amine
CID 89445509
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-yl)quinolin-3-amine
CID 89451640
(3S,4S)-8-[5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 168286666
2-[6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane
CID 71536096
4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 86582762
6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine
CID 89443773
6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-yl)quinolin-3-amine
CID 89804981
US11179397, Example 115
CID 146466942
US11179397, Example 116
CID 146466945
US11179397, Example 122
CID 146466948

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146466929) is (3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(-n6cncn6)cccc45)c4nccn34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is GCRDYOJFHXGZLB-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H27N9OS/c1-17-23(27)26(14-36-17)6-10-33(11-7-26)25-31-13-21(24-30-9-12-34(24)25)37-20-5-8-29-22-18(20)3-2-4-19(22)35-16-28-15-32-35/h2-5,8-9,12-13,15-17,23H,6-7,10-11,14,27H2,1H3/t17-,23+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 513.63 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146466929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).