3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine

C19H26N6OS — CID 118668260

IUPAC3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@H](S(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C19H26N6OS/c1-26-15-8-6-14(7-9-15)25-18-17(23-24-25)12-20-19(22-18)21-13-5-10-16(11-13)27(2,3)4/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,20,21,22)/t13-,16+/m1/s1
InChIKeyGYICHGMJVVGPJT-CJNGLKHVSA-N
MW386.53 g/mol
LogP3.25
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine

3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 118668260) has the molecular formula C19H26N6OS and a molecular weight of 386.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID118668260
Molecular FormulaC19H26N6OS
Molecular Weight386.53 g/mol
Exact Mass386.19
IUPAC Name3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@H](S(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C19H26N6OS/c1-26-15-8-6-14(7-9-15)25-18-17(23-24-25)12-20-19(22-18)21-13-5-10-16(11-13)27(2,3)4/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,20,21,22)/t13-,16+/m1/s1
InChIKeyGYICHGMJVVGPJT-CJNGLKHVSA-N
XLogP3.25
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine (CID 118668260) is 3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine is COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@H](S(C)(C)C)C4)nc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is GYICHGMJVVGPJT-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H26N6OS/c1-26-15-8-6-14(7-9-15)25-18-17(23-24-25)12-20-19(22-18)21-13-5-10-16(11-13)27(2,3)4/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,20,21,22)/t13-,16+/m1/s1.
What are the key properties of 3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 386.53 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 118668260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).