3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine

C16H19N7O3S — CID 90390056

IUPAC3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C4)nc32)cc1
InChIInChI=1S/C16H19N7O3S/c1-26-13-5-3-12(4-6-13)23-15-14(20-21-23)9-17-16(19-15)18-11-7-8-22(10-11)27(2,24)25/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18,19)/t11-/m1/s1
InChIKeyFJQZQPGGPADIIH-LLVKDONJSA-N
MW389.44 g/mol
LogP0.66
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine

3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 90390056) has the molecular formula C16H19N7O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID90390056
Molecular FormulaC16H19N7O3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C4)nc32)cc1
InChIInChI=1S/C16H19N7O3S/c1-26-13-5-3-12(4-6-13)23-15-14(20-21-23)9-17-16(19-15)18-11-7-8-22(10-11)27(2,24)25/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18,19)/t11-/m1/s1
InChIKeyFJQZQPGGPADIIH-LLVKDONJSA-N
XLogP0.66
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine
CID 90389939
3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 118659253
3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
CID 118668260
carbamic acid;N-cyclohexyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 129094343
3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
CID 90397889
trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389737
3-(4-methoxyphenyl)-N-[(3R)-pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine;hydrochloride
CID 90390001
1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-ol
CID 90389778
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
CID 123258965
[1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate
CID 90389779
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile
CID 118659313

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 90390056) is 3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine is COc1ccc(-n2nnc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C4)nc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is FJQZQPGGPADIIH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N7O3S/c1-26-13-5-3-12(4-6-13)23-15-14(20-21-23)9-17-16(19-15)18-11-7-8-22(10-11)27(2,24)25/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18,19)/t11-/m1/s1.
What are the key properties of 3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 389.44 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 90390056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).