3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine

C18H18ClN7S — CID 156901245

IUPAC3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine
SMILESNc1nccc(Sc2ccc3nc(N4C[C@H]5CC[C@H]4CN5)cnc3n2)c1Cl
InChIInChI=1S/C18H18ClN7S/c19-16-13(5-6-21-17(16)20)27-15-4-3-12-18(25-15)23-8-14(24-12)26-9-10-1-2-11(26)7-22-10/h3-6,8,10-11,22H,1-2,7,9H2,(H2,20,21)/t10-,11+/m1/s1
InChIKeyITWBGUGSTRIZHR-MNOVXSKESA-N
MW399.91 g/mol
LogP2.75
Rot. Bonds3

About 3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine

3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine (PubChem CID 156901245) has the molecular formula C18H18ClN7S and a molecular weight of 399.91 g/mol. Its IUPAC name is 3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine.

Molecular Properties

Compound Name3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine
PubChem CID156901245
Molecular FormulaC18H18ClN7S
Molecular Weight399.91 g/mol
Exact Mass399.10
IUPAC Name3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine
SMILESNc1nccc(Sc2ccc3nc(N4C[C@H]5CC[C@H]4CN5)cnc3n2)c1Cl
InChIInChI=1S/C18H18ClN7S/c19-16-13(5-6-21-17(16)20)27-15-4-3-12-18(25-15)23-8-14(24-12)26-9-10-1-2-11(26)7-22-10/h3-6,8,10-11,22H,1-2,7,9H2,(H2,20,21)/t10-,11+/m1/s1
InChIKeyITWBGUGSTRIZHR-MNOVXSKESA-N
XLogP2.75
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine with MolForge

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Related Compounds

3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.2.1]octan-8-amine
CID 156901247
(6S)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-6-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 146553819
4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine
CID 166882090
3-chloro-4-(2-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrido[2,3-b]pyrazin-6-yl)sulfanylpyridin-2-amine
CID 146554051
(1S)-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 156901251
(4R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine
CID 146554065
(1R,5S)-8-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-3-amine
CID 146485492
[1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid
CID 146485553
(5S)-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-2-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 146485346
(1R)-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-6-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 146554238
(5R)-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-fluorospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 146485690
1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-6-fluorospiro[3H-cyclopenta[b]pyridine-2,4'-piperidine]-1-amine
CID 156901246

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine?
The IUPAC name of 3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine (CID 156901245) is 3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine.
What is the SMILES notation for 3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine?
The canonical SMILES for 3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine is Nc1nccc(Sc2ccc3nc(N4C[C@H]5CC[C@H]4CN5)cnc3n2)c1Cl.
What is the InChIKey of 3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine?
The InChIKey is ITWBGUGSTRIZHR-MNOVXSKESA-N. The full InChI is InChI=1S/C18H18ClN7S/c19-16-13(5-6-21-17(16)20)27-15-4-3-12-18(25-15)23-8-14(24-12)26-9-10-1-2-11(26)7-22-10/h3-6,8,10-11,22H,1-2,7,9H2,(H2,20,21)/t10-,11+/m1/s1.
What are the key properties of 3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine?
3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine has a molecular weight of 399.91 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[(1S,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanylpyridin-2-amine is sourced from PubChem (CID 156901245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).