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

C22H26N8O2 — CID 86279585

IUPACtrans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCCOCCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](O)C5)nc43)cc2)cn1
InChIInChI=1S/C22H26N8O2/c1-2-32-10-9-29-14-16(12-24-29)15-3-6-18(7-4-15)30-21-20(27-28-30)13-23-22(26-21)25-17-5-8-19(31)11-17/h3-4,6-7,12-14,17,19,31H,2,5,8-11H2,1H3,(H,23,25,26)/t17-,19-/m1/s1
InChIKeyPOUJPZAZJAAMMV-IEBWSBKVSA-N
MW434.50 g/mol
LogP2.44
Rot. Bonds8

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

trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 86279585) 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-ethoxyethyl)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-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
PubChem CID86279585
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Nametrans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCCOCCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](O)C5)nc43)cc2)cn1
InChIInChI=1S/C22H26N8O2/c1-2-32-10-9-29-14-16(12-24-29)15-3-6-18(7-4-15)30-21-20(27-28-30)13-23-22(26-21)25-17-5-8-19(31)11-17/h3-4,6-7,12-14,17,19,31H,2,5,8-11H2,1H3,(H,23,25,26)/t17-,19-/m1/s1
InChIKeyPOUJPZAZJAAMMV-IEBWSBKVSA-N
XLogP2.44
TPSA115.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 144695421
trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389955
trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
CID 90389679
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389604
trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389737
[(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite
CID 90397984
4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
CID 90389949
trans-(1R,3R)-3-[[3-(6-ethoxy-3-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389709
3-[[3-(6-ethoxy-3-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 118659345
trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
CID 158701074
trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389929
trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389552

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)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-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 86279585) is trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)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-ethoxyethyl)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-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is CCOCCn1cc(-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-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is POUJPZAZJAAMMV-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-2-32-10-9-29-14-16(12-24-29)15-3-6-18(7-4-15)30-21-20(27-28-30)13-23-22(26-21)25-17-5-8-19(31)11-17/h3-4,6-7,12-14,17,19,31H,2,5,8-11H2,1H3,(H,23,25,26)/t17-,19-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)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 2.44, 8 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-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 86279585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).