(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane

C26H30Cl2N4S — CID 159089252

IUPAC(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane
SMILESC.N[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)c(-c3ccccc3)n1)CC2
InChIInChI=1S/C25H26Cl2N4S.CH4/c26-18-8-4-9-19(22(18)27)32-24-23(17-6-2-1-3-7-17)30-21(16-29-24)31-14-12-25(13-15-31)11-5-10-20(25)28;/h1-4,6-9,16,20H,5,10-15,28H2;1H4/t20-;/m1./s1
InChIKeyKBVQJTDHVHLORV-VEIFNGETSA-N
MW501.53 g/mol
LogP7.34
Rot. Bonds4

About (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane

(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane (PubChem CID 159089252) has the molecular formula C26H30Cl2N4S and a molecular weight of 501.53 g/mol. Its IUPAC name is (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane.

Molecular Properties

Compound Name(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane
PubChem CID159089252
Molecular FormulaC26H30Cl2N4S
Molecular Weight501.53 g/mol
Exact Mass500.16
IUPAC Name(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane
SMILESC.N[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)c(-c3ccccc3)n1)CC2
InChIInChI=1S/C25H26Cl2N4S.CH4/c26-18-8-4-9-19(22(18)27)32-24-23(17-6-2-1-3-7-17)30-21(16-29-24)31-14-12-25(13-15-31)11-5-10-20(25)28;/h1-4,6-9,16,20H,5,10-15,28H2;1H4/t20-;/m1./s1
InChIKeyKBVQJTDHVHLORV-VEIFNGETSA-N
XLogP7.34
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-8-[6-(aminomethyl)-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 134182847
(4R)-8-[6-(2,3-dichlorophenyl)sulfanylpyrido[2,3-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 146485729
8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-a]pyrazin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 164743569
(3R,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.5]nonan-3-amine
CID 126480853
(4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 134182942
8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123693552
(7R)-2-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-2-azaspiro[3.3]heptan-7-amine
CID 118247967
(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;(3R,4R)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;(3S)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
CID 158312015
8-[6-amino-5-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123512951
(4R)-8-[6-amino-5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118247922
8-[6-amino-5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123630889
7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
CID 123271805

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane?
The IUPAC name of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane (CID 159089252) is (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane.
What is the SMILES notation for (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane?
The canonical SMILES for (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane is C.N[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)c(-c3ccccc3)n1)CC2.
What is the InChIKey of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane?
The InChIKey is KBVQJTDHVHLORV-VEIFNGETSA-N. The full InChI is InChI=1S/C25H26Cl2N4S.CH4/c26-18-8-4-9-19(22(18)27)32-24-23(17-6-2-1-3-7-17)30-21(16-29-24)31-14-12-25(13-15-31)11-5-10-20(25)28;/h1-4,6-9,16,20H,5,10-15,28H2;1H4/t20-;/m1./s1.
What are the key properties of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane?
(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane has a molecular weight of 501.53 g/mol, XLogP of 7.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane is sourced from PubChem (CID 159089252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).