6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline

C19H16N8 — CID 140621756

IUPAC6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline
SMILESC[C@@H](c1ccc2ncccc2c1)n1nnc2cnc(-c3cnn(C)c3)nc21
InChIInChI=1S/C19H16N8/c1-12(13-5-6-16-14(8-13)4-3-7-20-16)27-19-17(24-25-27)10-21-18(23-19)15-9-22-26(2)11-15/h3-12H,1-2H3/t12-/m0/s1
InChIKeySMCHXMIRMXYNFU-LBPRGKRZSA-N
MW356.39 g/mol
LogP2.78
Rot. Bonds3

About 6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline

6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline (PubChem CID 140621756) has the molecular formula C19H16N8 and a molecular weight of 356.39 g/mol. Its IUPAC name is 6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline.

Molecular Properties

Compound Name6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline
PubChem CID140621756
Molecular FormulaC19H16N8
Molecular Weight356.39 g/mol
Exact Mass356.15
IUPAC Name6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline
SMILESC[C@@H](c1ccc2ncccc2c1)n1nnc2cnc(-c3cnn(C)c3)nc21
InChIInChI=1S/C19H16N8/c1-12(13-5-6-16-14(8-13)4-3-7-20-16)27-19-17(24-25-27)10-21-18(23-19)15-9-22-26(2)11-15/h3-12H,1-2H3/t12-/m0/s1
InChIKeySMCHXMIRMXYNFU-LBPRGKRZSA-N
XLogP2.78
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-d]pyrimidin-5-yl]pyrazol-1-yl]ethanol
CID 140621755
5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135914993
6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline
CID 141456393
6-(3-quinolin-6-ylbutan-2-yl)quinoline
CID 20658775
3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 59341830
6-[[5-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 58514895
2-amino-2-(1-methylpyrazol-4-yl)-1-quinolin-6-ylethanone
CID 116604933
5-(4-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
CID 44512942
5-(4-methylthiophen-2-yl)-3-[(1R)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
CID 44512943
2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide
CID 162051583
6-(1-nitrosoethyl)quinoline
CID 54028651
6-(1-methylpyrazol-4-yl)-N-quinolin-6-ylquinazolin-4-amine
CID 127045266

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline?
The IUPAC name of 6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline (CID 140621756) is 6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline.
What is the SMILES notation for 6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline?
The canonical SMILES for 6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline is C[C@@H](c1ccc2ncccc2c1)n1nnc2cnc(-c3cnn(C)c3)nc21.
What is the InChIKey of 6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline?
The InChIKey is SMCHXMIRMXYNFU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16N8/c1-12(13-5-6-16-14(8-13)4-3-7-20-16)27-19-17(24-25-27)10-21-18(23-19)15-9-22-26(2)11-15/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of 6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline?
6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline has a molecular weight of 356.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline is sourced from PubChem (CID 140621756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).