3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine

C49H48N14S2 — CID 160782869

IUPAC3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
SMILESCCC1CCC(c2cnc3ccc(Sc4nnc5ccc(-c6ccn(C)n6)cn45)cc3c2)C1.Cn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N)C6)cc5c4)n3c2)n1
InChIInChI=1S/C26H26N6S.C23H22N8S/c1-3-17-4-5-18(12-17)21-13-20-14-22(7-8-23(20)27-15-21)33-26-29-28-25-9-6-19(16-32(25)26)24-10-11-31(2)30-24;1-29-8-7-21(28-29)15-2-5-22-26-27-23(31(22)13-15)32-19-3-4-20-16(11-19)10-18(12-25-20)30-9-6-17(24)14-30/h6-11,13-18H,3-5,12H2,1-2H3;2-5,7-8,10-13,17H,6,9,14,24H2,1H3
InChIKeySAUSQHNIJQTTFJ-UHFFFAOYSA-N
MW897.16 g/mol
LogP9.49
Rot. Bonds9

About 3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine

3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine (PubChem CID 160782869) has the molecular formula C49H48N14S2 and a molecular weight of 897.16 g/mol. Its IUPAC name is 3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
PubChem CID160782869
Molecular FormulaC49H48N14S2
Molecular Weight897.16 g/mol
Exact Mass896.36
IUPAC Name3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
SMILESCCC1CCC(c2cnc3ccc(Sc4nnc5ccc(-c6ccn(C)n6)cn45)cc3c2)C1.Cn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N)C6)cc5c4)n3c2)n1
InChIInChI=1S/C26H26N6S.C23H22N8S/c1-3-17-4-5-18(12-17)21-13-20-14-22(7-8-23(20)27-15-21)33-26-29-28-25-9-6-19(16-32(25)26)24-10-11-31(2)30-24;1-29-8-7-21(28-29)15-2-5-22-26-27-23(31(22)13-15)32-19-3-4-20-16(11-19)10-18(12-25-20)30-9-6-17(24)14-30/h6-11,13-18H,3-5,12H2,1-2H3;2-5,7-8,10-13,17H,6,9,14,24H2,1H3
InChIKeySAUSQHNIJQTTFJ-UHFFFAOYSA-N
XLogP9.49
TPSA151.06 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.16
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine with MolForge

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Related Compounds

tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate
CID 89451540
[3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate
CID 144553389
tert-butyl-dimethyl-[1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-yl]oxysilane
CID 86696262
3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
CID 71536361
3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol
CID 160558083
4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid
CID 89443322
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-piperidin-4-ylquinolin-3-amine
CID 89443347
1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
CID 123940873
1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol
CID 136641571
4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
CID 137395703
3-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71097762
3-(4-ethylcyclohexyl)quinoline
CID 145078390

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
The IUPAC name of 3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine (CID 160782869) is 3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine is CCC1CCC(c2cnc3ccc(Sc4nnc5ccc(-c6ccn(C)n6)cn45)cc3c2)C1.Cn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N)C6)cc5c4)n3c2)n1.
What is the InChIKey of 3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
The InChIKey is SAUSQHNIJQTTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6S.C23H22N8S/c1-3-17-4-5-18(12-17)21-13-20-14-22(7-8-23(20)27-15-21)33-26-29-28-25-9-6-19(16-32(25)26)24-10-11-31(2)30-24;1-29-8-7-21(28-29)15-2-5-22-26-27-23(31(22)13-15)32-19-3-4-20-16(11-19)10-18(12-25-20)30-9-6-17(24)14-30/h6-11,13-18H,3-5,12H2,1-2H3;2-5,7-8,10-13,17H,6,9,14,24H2,1H3.
What are the key properties of 3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine has a molecular weight of 897.16 g/mol, XLogP of 9.49, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 160782869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).