trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

C24H29N9O — CID 90389817

IUPACtrans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESO[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(-c5cnn(CCN6CCCC6)c5)cc4)c3n2)C1
InChIInChI=1S/C24H29N9O/c34-21-8-5-19(13-21)27-24-25-15-22-23(28-24)33(30-29-22)20-6-3-17(4-7-20)18-14-26-32(16-18)12-11-31-9-1-2-10-31/h3-4,6-7,14-16,19,21,34H,1-2,5,8-13H2,(H,25,27,28)/t19-,21-/m1/s1
InChIKeyMAIMLFIFUIMCEE-TZIWHRDSSA-N
MW459.56 g/mol
LogP2.50
Rot. Bonds7

About trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 90389817) has the molecular formula C24H29N9O and a molecular weight of 459.56 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
PubChem CID90389817
Molecular FormulaC24H29N9O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Nametrans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESO[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(-c5cnn(CCN6CCCC6)c5)cc4)c3n2)C1
InChIInChI=1S/C24H29N9O/c34-21-8-5-19(13-21)27-24-25-15-22-23(28-24)33(30-29-22)20-6-3-17(4-7-20)18-14-26-32(16-18)12-11-31-9-1-2-10-31/h3-4,6-7,14-16,19,21,34H,1-2,5,8-13H2,(H,25,27,28)/t19-,21-/m1/s1
InChIKeyMAIMLFIFUIMCEE-TZIWHRDSSA-N
XLogP2.50
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 90389817) is trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is O[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(-c5cnn(CCN6CCCC6)c5)cc4)c3n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is MAIMLFIFUIMCEE-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H29N9O/c34-21-8-5-19(13-21)27-24-25-15-22-23(28-24)33(30-29-22)20-6-3-17(4-7-20)18-14-26-32(16-18)12-11-31-9-1-2-10-31/h3-4,6-7,14-16,19,21,34H,1-2,5,8-13H2,(H,25,27,28)/t19-,21-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 459.56 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 90389817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).