trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

C16H18N6O2 — CID 90389737

IUPACtrans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCOc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](O)C4)nc32)cc1
InChIInChI=1S/C16H18N6O2/c1-24-13-6-3-11(4-7-13)22-15-14(20-21-22)9-17-16(19-15)18-10-2-5-12(23)8-10/h3-4,6-7,9-10,12,23H,2,5,8H2,1H3,(H,17,18,19)/t10-,12-/m0/s1
InChIKeyYQQHQHRVSOLMNA-JQWIXIFHSA-N
MW326.36 g/mol
LogP1.54
Rot. Bonds4

About trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 90389737) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
PubChem CID90389737
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Nametrans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCOc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](O)C4)nc32)cc1
InChIInChI=1S/C16H18N6O2/c1-24-13-6-3-11(4-7-13)22-15-14(20-21-22)9-17-16(19-15)18-10-2-5-12(23)8-10/h3-4,6-7,9-10,12,23H,2,5,8H2,1H3,(H,17,18,19)/t10-,12-/m0/s1
InChIKeyYQQHQHRVSOLMNA-JQWIXIFHSA-N
XLogP1.54
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 90389737) is trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](O)C4)nc32)cc1.
What is the InChIKey of trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is YQQHQHRVSOLMNA-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-24-13-6-3-11(4-7-13)22-15-14(20-21-22)9-17-16(19-15)18-10-2-5-12(23)8-10/h3-4,6-7,9-10,12,23H,2,5,8H2,1H3,(H,17,18,19)/t10-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 326.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 90389737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).