3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

C24H23N9O — CID 123787098

IUPAC3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESOC1CCC(Nc2ncc3nnn(-c4ccc(-c5cnn(Cc6cccnc6)c5)cc4)c3n2)C1
InChIInChI=1S/C24H23N9O/c34-21-8-5-19(10-21)28-24-26-13-22-23(29-24)33(31-30-22)20-6-3-17(4-7-20)18-12-27-32(15-18)14-16-2-1-9-25-11-16/h1-4,6-7,9,11-13,15,19,21,34H,5,8,10,14H2,(H,26,28,29)
InChIKeyGTBRLSHAONXJBJ-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.84
Rot. Bonds6

About 3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 123787098) has the molecular formula C24H23N9O and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
PubChem CID123787098
Molecular FormulaC24H23N9O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESOC1CCC(Nc2ncc3nnn(-c4ccc(-c5cnn(Cc6cccnc6)c5)cc4)c3n2)C1
InChIInChI=1S/C24H23N9O/c34-21-8-5-19(10-21)28-24-26-13-22-23(29-24)33(31-30-22)20-6-3-17(4-7-20)18-12-27-32(15-18)14-16-2-1-9-25-11-16/h1-4,6-7,9,11-13,15,19,21,34H,5,8,10,14H2,(H,26,28,29)
InChIKeyGTBRLSHAONXJBJ-UHFFFAOYSA-N
XLogP2.84
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The IUPAC name of 3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 123787098) is 3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for 3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The canonical SMILES for 3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is OC1CCC(Nc2ncc3nnn(-c4ccc(-c5cnn(Cc6cccnc6)c5)cc4)c3n2)C1.
What is the InChIKey of 3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is GTBRLSHAONXJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O/c34-21-8-5-19(10-21)28-24-26-13-22-23(29-24)33(31-30-22)20-6-3-17(4-7-20)18-12-27-32(15-18)14-16-2-1-9-25-11-16/h1-4,6-7,9,11-13,15,19,21,34H,5,8,10,14H2,(H,26,28,29).
What are the key properties of 3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 453.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 123787098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).