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

C22H26N8O2 — CID 90391715

IUPACtrans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCC(C)(O)Cn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](O)C5)nc43)cc2)cn1
InChIInChI=1S/C22H26N8O2/c1-22(2,32)13-29-12-15(10-24-29)14-3-6-17(7-4-14)30-20-19(27-28-30)11-23-21(26-20)25-16-5-8-18(31)9-16/h3-4,6-7,10-12,16,18,31-32H,5,8-9,13H2,1-2H3,(H,23,25,26)/t16-,18-/m1/s1
InChIKeyVEIBUJVHNKDFGM-SJLPKXTDSA-N
MW434.50 g/mol
LogP2.17
Rot. Bonds6

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

trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 90391715) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
PubChem CID90391715
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Nametrans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCC(C)(O)Cn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](O)C5)nc43)cc2)cn1
InChIInChI=1S/C22H26N8O2/c1-22(2,32)13-29-12-15(10-24-29)14-3-6-17(7-4-14)30-20-19(27-28-30)11-23-21(26-20)25-16-5-8-18(31)9-16/h3-4,6-7,10-12,16,18,31-32H,5,8-9,13H2,1-2H3,(H,23,25,26)/t16-,18-/m1/s1
InChIKeyVEIBUJVHNKDFGM-SJLPKXTDSA-N
XLogP2.17
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 90391715) is trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is CC(C)(O)Cn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](O)C5)nc43)cc2)cn1.
What is the InChIKey of trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is VEIBUJVHNKDFGM-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-22(2,32)13-29-12-15(10-24-29)14-3-6-17(7-4-14)30-20-19(27-28-30)11-23-21(26-20)25-16-5-8-18(31)9-16/h3-4,6-7,10-12,16,18,31-32H,5,8-9,13H2,1-2H3,(H,23,25,26)/t16-,18-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 434.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 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-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 90391715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).