5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine

C21H17N7 — CID 155562757

IUPAC5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine
SMILESC[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc(N)nc4)cc3c21
InChIInChI=1S/C21H17N7/c1-13(14-5-3-2-4-6-14)28-20-17-9-15(16-10-24-21(22)25-11-16)7-8-18(17)23-12-19(20)26-27-28/h2-13H,1H3,(H2,22,24,25)/t13-/m0/s1
InChIKeyYKMDODGZWBXBGH-ZDUSSCGKSA-N
MW367.42 g/mol
LogP3.63
Rot. Bonds3

About 5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine

5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine (PubChem CID 155562757) has the molecular formula C21H17N7 and a molecular weight of 367.42 g/mol. Its IUPAC name is 5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine
PubChem CID155562757
Molecular FormulaC21H17N7
Molecular Weight367.42 g/mol
Exact Mass367.15
IUPAC Name5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine
SMILESC[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc(N)nc4)cc3c21
InChIInChI=1S/C21H17N7/c1-13(14-5-3-2-4-6-14)28-20-17-9-15(16-10-24-21(22)25-11-16)7-8-18(17)23-12-19(20)26-27-28/h2-13H,1H3,(H2,22,24,25)/t13-/m0/s1
InChIKeyYKMDODGZWBXBGH-ZDUSSCGKSA-N
XLogP3.63
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine?
The IUPAC name of 5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine (CID 155562757) is 5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine is C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc(N)nc4)cc3c21.
What is the InChIKey of 5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine?
The InChIKey is YKMDODGZWBXBGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17N7/c1-13(14-5-3-2-4-6-14)28-20-17-9-15(16-10-24-21(22)25-11-16)7-8-18(17)23-12-19(20)26-27-28/h2-13H,1H3,(H2,22,24,25)/t13-/m0/s1.
What are the key properties of 5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine?
5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine has a molecular weight of 367.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]pyrimidin-2-amine is sourced from PubChem (CID 155562757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).