trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C18H21N7O2 — CID 90389644

IUPACtrans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESCCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(N)=O)C4)nc32)cc1
InChIInChI=1S/C18H21N7O2/c1-2-27-14-7-5-13(6-8-14)25-17-15(23-24-25)10-20-18(22-17)21-12-4-3-11(9-12)16(19)26/h5-8,10-12H,2-4,9H2,1H3,(H2,19,26)(H,20,21,22)/t11-,12-/m1/s1
InChIKeyQYDZNYFGFJVHQW-VXGBXAGGSA-N
MW367.41 g/mol
LogP1.68
Rot. Bonds6

About trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 90389644) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
PubChem CID90389644
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Nametrans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESCCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(N)=O)C4)nc32)cc1
InChIInChI=1S/C18H21N7O2/c1-2-27-14-7-5-13(6-8-14)25-17-15(23-24-25)10-20-18(22-17)21-12-4-3-11(9-12)16(19)26/h5-8,10-12H,2-4,9H2,1H3,(H2,19,26)(H,20,21,22)/t11-,12-/m1/s1
InChIKeyQYDZNYFGFJVHQW-VXGBXAGGSA-N
XLogP1.68
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 90389644) is trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is CCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(N)=O)C4)nc32)cc1.
What is the InChIKey of trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is QYDZNYFGFJVHQW-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-2-27-14-7-5-13(6-8-14)25-17-15(23-24-25)10-20-18(22-17)21-12-4-3-11(9-12)16(19)26/h5-8,10-12H,2-4,9H2,1H3,(H2,19,26)(H,20,21,22)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 90389644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).