(7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C19H20N6S — CID 27818019

IUPAC(7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CCc2c(sc3ncnc(NCCc4nnc5ccccn45)c23)C1
InChIInChI=1S/C19H20N6S/c1-12-5-6-13-14(10-12)26-19-17(13)18(21-11-22-19)20-8-7-16-24-23-15-4-2-3-9-25(15)16/h2-4,9,11-12H,5-8,10H2,1H3,(H,20,21,22)/t12-/m1/s1
InChIKeyQYNJRXLVNKUCAF-GFCCVEGCSA-N
MW364.48 g/mol
LogP3.51
Rot. Bonds4

About (7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 27818019) has the molecular formula C19H20N6S and a molecular weight of 364.48 g/mol. Its IUPAC name is (7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID27818019
Molecular FormulaC19H20N6S
Molecular Weight364.48 g/mol
Exact Mass364.15
IUPAC Name(7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CCc2c(sc3ncnc(NCCc4nnc5ccccn45)c23)C1
InChIInChI=1S/C19H20N6S/c1-12-5-6-13-14(10-12)26-19-17(13)18(21-11-22-19)20-8-7-16-24-23-15-4-2-3-9-25(15)16/h2-4,9,11-12H,5-8,10H2,1H3,(H,20,21,22)/t12-/m1/s1
InChIKeyQYNJRXLVNKUCAF-GFCCVEGCSA-N
XLogP3.51
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N',N'-dimethyl-N-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 9280709
(7R)-7-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 40553175
(7S)-7-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9251872
5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 2791856
7-methyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4574199
1-[4-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 94420274
(7S)-7-methyl-N-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2445190
(6S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1324677
N-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]cyclopropanecarboxamide
CID 32956182
4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 7174307
(7R)-7-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 25352574
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate
CID 6928059

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 27818019) is (7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C[C@@H]1CCc2c(sc3ncnc(NCCc4nnc5ccccn45)c23)C1.
What is the InChIKey of (7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QYNJRXLVNKUCAF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N6S/c1-12-5-6-13-14(10-12)26-19-17(13)18(21-11-22-19)20-8-7-16-24-23-15-4-2-3-9-25(15)16/h2-4,9,11-12H,5-8,10H2,1H3,(H,20,21,22)/t12-/m1/s1.
What are the key properties of (7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
(7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 364.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 27818019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).