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

C20H20N8O — CID 86278982

IUPAC3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(N[C@@H]4CCN(c5ccncc5)C4)nc32)cc1
InChIInChI=1S/C20H20N8O/c1-29-17-4-2-16(3-5-17)28-19-18(25-26-28)12-22-20(24-19)23-14-8-11-27(13-14)15-6-9-21-10-7-15/h2-7,9-10,12,14H,8,11,13H2,1H3,(H,22,23,24)/t14-/m1/s1
InChIKeyGDSSVNNRCKMPPZ-CQSZACIVSA-N
MW388.44 g/mol
LogP2.30
Rot. Bonds5

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

3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 86278982) has the molecular formula C20H20N8O and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID86278982
Molecular FormulaC20H20N8O
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(N[C@@H]4CCN(c5ccncc5)C4)nc32)cc1
InChIInChI=1S/C20H20N8O/c1-29-17-4-2-16(3-5-17)28-19-18(25-26-28)12-22-20(24-19)23-14-8-11-27(13-14)15-6-9-21-10-7-15/h2-7,9-10,12,14H,8,11,13H2,1H3,(H,22,23,24)/t14-/m1/s1
InChIKeyGDSSVNNRCKMPPZ-CQSZACIVSA-N
XLogP2.30
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 86278982) is 3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine is COc1ccc(-n2nnc3cnc(N[C@@H]4CCN(c5ccncc5)C4)nc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is GDSSVNNRCKMPPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N8O/c1-29-17-4-2-16(3-5-17)28-19-18(25-26-28)12-22-20(24-19)23-14-8-11-27(13-14)15-6-9-21-10-7-15/h2-7,9-10,12,14H,8,11,13H2,1H3,(H,22,23,24)/t14-/m1/s1.
What are the key properties of 3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-methoxyphenyl)-N-[(3R)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 388.44 g/mol, XLogP of 2.30, 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-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 86278982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).