3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine

C17H20N6O — CID 90397889

IUPAC3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](C)C4)nc32)cc1
InChIInChI=1S/C17H20N6O/c1-11-3-4-12(9-11)19-17-18-10-15-16(20-17)23(22-21-15)13-5-7-14(24-2)8-6-13/h5-8,10-12H,3-4,9H2,1-2H3,(H,18,19,20)/t11-,12-/m0/s1
InChIKeyMPXKAJKJYVIING-RYUDHWBXSA-N
MW324.39 g/mol
LogP2.82
Rot. Bonds4

About 3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine

3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 90397889) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID90397889
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](C)C4)nc32)cc1
InChIInChI=1S/C17H20N6O/c1-11-3-4-12(9-11)19-17-18-10-15-16(20-17)23(22-21-15)13-5-7-14(24-2)8-6-13/h5-8,10-12H,3-4,9H2,1-2H3,(H,18,19,20)/t11-,12-/m0/s1
InChIKeyMPXKAJKJYVIING-RYUDHWBXSA-N
XLogP2.82
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.82
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-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine (CID 90397889) is 3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine is COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](C)C4)nc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is MPXKAJKJYVIING-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H20N6O/c1-11-3-4-12(9-11)19-17-18-10-15-16(20-17)23(22-21-15)13-5-7-14(24-2)8-6-13/h5-8,10-12H,3-4,9H2,1-2H3,(H,18,19,20)/t11-,12-/m0/s1.
What are the key properties of 3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 324.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 90397889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).