3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

C21H22N12O — CID 90390136

IUPAC3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESOC1CCC(Nc2ncc3nnn(-c4ccc(-c5cnn(CCc6nn[nH]n6)c5)cc4)c3n2)C1
InChIInChI=1S/C21H22N12O/c34-17-6-3-15(9-17)24-21-22-11-18-20(25-21)33(31-26-18)16-4-1-13(2-5-16)14-10-23-32(12-14)8-7-19-27-29-30-28-19/h1-2,4-5,10-12,15,17,34H,3,6-9H2,(H,22,24,25)(H,27,28,29,30)
InChIKeyYGHVVMUZOXRVCJ-UHFFFAOYSA-N
MW458.49 g/mol
LogP1.16
Rot. Bonds7

About 3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 90390136) has the molecular formula C21H22N12O and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
PubChem CID90390136
Molecular FormulaC21H22N12O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESOC1CCC(Nc2ncc3nnn(-c4ccc(-c5cnn(CCc6nn[nH]n6)c5)cc4)c3n2)C1
InChIInChI=1S/C21H22N12O/c34-17-6-3-15(9-17)24-21-22-11-18-20(25-21)33(31-26-18)16-4-1-13(2-5-16)14-10-23-32(12-14)8-7-19-27-29-30-28-19/h1-2,4-5,10-12,15,17,34H,3,6-9H2,(H,22,24,25)(H,27,28,29,30)
InChIKeyYGHVVMUZOXRVCJ-UHFFFAOYSA-N
XLogP1.16
TPSA161.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The IUPAC name of 3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 90390136) is 3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]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-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The canonical SMILES for 3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is OC1CCC(Nc2ncc3nnn(-c4ccc(-c5cnn(CCc6nn[nH]n6)c5)cc4)c3n2)C1.
What is the InChIKey of 3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is YGHVVMUZOXRVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N12O/c34-17-6-3-15(9-17)24-21-22-11-18-20(25-21)33(31-26-18)16-4-1-13(2-5-16)14-10-23-32(12-14)8-7-19-27-29-30-28-19/h1-2,4-5,10-12,15,17,34H,3,6-9H2,(H,22,24,25)(H,27,28,29,30).
What are the key properties of 3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 458.49 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 90390136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).