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

C19H23N7O — CID 90390098

IUPACtrans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccc(N5CCCC5)cc4)c3n2)C1
InChIInChI=1S/C19H23N7O/c27-16-8-3-13(11-16)21-19-20-12-17-18(22-19)26(24-23-17)15-6-4-14(5-7-15)25-9-1-2-10-25/h4-7,12-13,16,27H,1-3,8-11H2,(H,20,21,22)/t13-,16-/m0/s1
InChIKeyAOODTDKNJQOTHW-BBRMVZONSA-N
MW365.44 g/mol
LogP2.14
Rot. Bonds4

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

trans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 90390098) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
PubChem CID90390098
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Nametrans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccc(N5CCCC5)cc4)c3n2)C1
InChIInChI=1S/C19H23N7O/c27-16-8-3-13(11-16)21-19-20-12-17-18(22-19)26(24-23-17)15-6-4-14(5-7-15)25-9-1-2-10-25/h4-7,12-13,16,27H,1-3,8-11H2,(H,20,21,22)/t13-,16-/m0/s1
InChIKeyAOODTDKNJQOTHW-BBRMVZONSA-N
XLogP2.14
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389737
trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389552
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389604
trans-(1R,3R)-3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90397860
3-[[3-(6-ethoxy-3-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 118659345
trans-(1R,3R)-3-[[3-(6-ethoxy-3-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389709
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
CID 123258965
trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 86279313
1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-ol
CID 90389778
3-[[3-(5-methoxy-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90390356
N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
CID 90397889

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 90390098) is trans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is O[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccc(N5CCCC5)cc4)c3n2)C1.
What is the InChIKey of trans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is AOODTDKNJQOTHW-BBRMVZONSA-N. The full InChI is InChI=1S/C19H23N7O/c27-16-8-3-13(11-16)21-19-20-12-17-18(22-19)26(24-23-17)15-6-4-14(5-7-15)25-9-1-2-10-25/h4-7,12-13,16,27H,1-3,8-11H2,(H,20,21,22)/t13-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
trans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 365.44 g/mol, XLogP of 2.14, 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-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 90390098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).