4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine

C21H26ClN7S — CID 166882090

IUPAC4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine
SMILESCCCCC1C(CN)CCN1c1cnc2nc(Sc3ccnc(N)c3Cl)ccc2n1
InChIInChI=1S/C21H26ClN7S/c1-2-3-4-15-13(11-23)8-10-29(15)17-12-26-21-14(27-17)5-6-18(28-21)30-16-7-9-25-20(24)19(16)22/h5-7,9,12-13,15H,2-4,8,10-11,23H2,1H3,(H2,24,25)
InChIKeyKSTCPXCBJXBNKD-UHFFFAOYSA-N
MW444.01 g/mol
LogP4.15
Rot. Bonds7

About 4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine

4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine (PubChem CID 166882090) has the molecular formula C21H26ClN7S and a molecular weight of 444.01 g/mol. Its IUPAC name is 4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine.

Molecular Properties

Compound Name4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine
PubChem CID166882090
Molecular FormulaC21H26ClN7S
Molecular Weight444.01 g/mol
Exact Mass443.17
IUPAC Name4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine
SMILESCCCCC1C(CN)CCN1c1cnc2nc(Sc3ccnc(N)c3Cl)ccc2n1
InChIInChI=1S/C21H26ClN7S/c1-2-3-4-15-13(11-23)8-10-29(15)17-12-26-21-14(27-17)5-6-18(28-21)30-16-7-9-25-20(24)19(16)22/h5-7,9,12-13,15H,2-4,8,10-11,23H2,1H3,(H2,24,25)
InChIKeyKSTCPXCBJXBNKD-UHFFFAOYSA-N
XLogP4.15
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.01
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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
[1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid
CID 146485553
(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
(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
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
(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
(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]-6-fluorospiro[3H-cyclopenta[b]pyridine-2,4'-piperidine]-1-amine
CID 156901246

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine?
The IUPAC name of 4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine (CID 166882090) is 4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine.
What is the SMILES notation for 4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine?
The canonical SMILES for 4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine is CCCCC1C(CN)CCN1c1cnc2nc(Sc3ccnc(N)c3Cl)ccc2n1.
What is the InChIKey of 4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine?
The InChIKey is KSTCPXCBJXBNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7S/c1-2-3-4-15-13(11-23)8-10-29(15)17-12-26-21-14(27-17)5-6-18(28-21)30-16-7-9-25-20(24)19(16)22/h5-7,9,12-13,15H,2-4,8,10-11,23H2,1H3,(H2,24,25).
What are the key properties of 4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine?
4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine has a molecular weight of 444.01 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(aminomethyl)-2-butylpyrrolidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine is sourced from PubChem (CID 166882090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).