(3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane

C20H21Cl2N5OS — CID 139427196

IUPAC(3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc(Cl)c4Cl)c4nccn34)CC2)CO1
InChIInChI=1S/C20H21Cl2N5OS/c1-13-10-20(12-28-13)3-7-26(8-4-20)19-25-11-15(18-24-6-9-27(18)19)29-14-2-5-23-17(22)16(14)21/h2,5-6,9,11,13H,3-4,7-8,10,12H2,1H3/t13-/m0/s1
InChIKeyVKPDZDBCDBMAQR-ZDUSSCGKSA-N
MW450.40 g/mol
LogP4.98
Rot. Bonds3

About (3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane

(3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane (PubChem CID 139427196) has the molecular formula C20H21Cl2N5OS and a molecular weight of 450.40 g/mol. Its IUPAC name is (3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
PubChem CID139427196
Molecular FormulaC20H21Cl2N5OS
Molecular Weight450.40 g/mol
Exact Mass449.08
IUPAC Name(3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc(Cl)c4Cl)c4nccn34)CC2)CO1
InChIInChI=1S/C20H21Cl2N5OS/c1-13-10-20(12-28-13)3-7-26(8-4-20)19-25-11-15(18-24-6-9-27(18)19)29-14-2-5-23-17(22)16(14)21/h2,5-6,9,11,13H,3-4,7-8,10,12H2,1H3/t13-/m0/s1
InChIKeyVKPDZDBCDBMAQR-ZDUSSCGKSA-N
XLogP4.98
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-8-(8-thieno[3,2-b]pyridin-7-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decane
CID 146482664
(3S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 146482708
9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]
CID 166990272
4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile
CID 146482854
3-chloro-4-[5-(3-methyl-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine
CID 139427326
(3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 155447996
8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
CID 139427338
3-chloro-4-(5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine
CID 146482706
8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
CID 139427411
3-chloro-4-(5-spiro[5,7-dihydrocyclopenta[b]pyrazine-6,4'-piperidine]-1'-ylimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine
CID 155129621
3-chloro-4-[5-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine
CID 170184863
8-[8-(2-chlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
CID 139427572

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane (CID 139427196) is (3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc(Cl)c4Cl)c4nccn34)CC2)CO1.
What is the InChIKey of (3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is VKPDZDBCDBMAQR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21Cl2N5OS/c1-13-10-20(12-28-13)3-7-26(8-4-20)19-25-11-15(18-24-6-9-27(18)19)29-14-2-5-23-17(22)16(14)21/h2,5-6,9,11,13H,3-4,7-8,10,12H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
(3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 450.40 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 139427196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).