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

C19H21N9O — CID 118659253

IUPAC3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(NC4CCN(c5cnn(C)c5)C4)nc32)cc1
InChIInChI=1S/C19H21N9O/c1-26-12-15(9-21-26)27-8-7-13(11-27)22-19-20-10-17-18(23-19)28(25-24-17)14-3-5-16(29-2)6-4-14/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,20,22,23)
InChIKeyRDQVSHGCCJEZRZ-UHFFFAOYSA-N
MW391.44 g/mol
LogP1.64
Rot. Bonds5

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

3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 118659253) has the molecular formula C19H21N9O and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID118659253
Molecular FormulaC19H21N9O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(NC4CCN(c5cnn(C)c5)C4)nc32)cc1
InChIInChI=1S/C19H21N9O/c1-26-12-15(9-21-26)27-8-7-13(11-27)22-19-20-10-17-18(23-19)28(25-24-17)14-3-5-16(29-2)6-4-14/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,20,22,23)
InChIKeyRDQVSHGCCJEZRZ-UHFFFAOYSA-N
XLogP1.64
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 90390056
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-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667332
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
carbamic acid;N-cyclohexyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 129094343
3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
CID 118668260
[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-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 118659253) is 3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine is COc1ccc(-n2nnc3cnc(NC4CCN(c5cnn(C)c5)C4)nc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is RDQVSHGCCJEZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N9O/c1-26-12-15(9-21-26)27-8-7-13(11-27)22-19-20-10-17-18(23-19)28(25-24-17)14-3-5-16(29-2)6-4-14/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,20,22,23).
What are the key properties of 3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 391.44 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 118659253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).