trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C21H24N10O2 — CID 90397888

IUPACtrans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](N(N)c2ncc3nnn(-c4ccc(-c5cnn(CCO)c5)cc4)c3n2)C1
InChIInChI=1S/C21H24N10O2/c22-19(33)14-3-6-17(9-14)30(23)21-24-11-18-20(26-21)31(28-27-18)16-4-1-13(2-5-16)15-10-25-29(12-15)7-8-32/h1-2,4-5,10-12,14,17,32H,3,6-9,23H2,(H2,22,33)/t14-,17-/m1/s1
InChIKeyBSOHMXMTZWCIPG-RHSMWYFYSA-N
MW448.49 g/mol
LogP0.40
Rot. Bonds7

About trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 90397888) has the molecular formula C21H24N10O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
PubChem CID90397888
Molecular FormulaC21H24N10O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Nametrans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](N(N)c2ncc3nnn(-c4ccc(-c5cnn(CCO)c5)cc4)c3n2)C1
InChIInChI=1S/C21H24N10O2/c22-19(33)14-3-6-17(9-14)30(23)21-24-11-18-20(26-21)31(28-27-18)16-4-1-13(2-5-16)15-10-25-29(12-15)7-8-32/h1-2,4-5,10-12,14,17,32H,3,6-9,23H2,(H2,22,33)/t14-,17-/m1/s1
InChIKeyBSOHMXMTZWCIPG-RHSMWYFYSA-N
XLogP0.40
TPSA166.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]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-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 90397888) is trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is NC(=O)[C@@H]1CC[C@@H](N(N)c2ncc3nnn(-c4ccc(-c5cnn(CCO)c5)cc4)c3n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is BSOHMXMTZWCIPG-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H24N10O2/c22-19(33)14-3-6-17(9-14)30(23)21-24-11-18-20(26-21)31(28-27-18)16-4-1-13(2-5-16)15-10-25-29(12-15)7-8-32/h1-2,4-5,10-12,14,17,32H,3,6-9,23H2,(H2,22,33)/t14-,17-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[amino-[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 90397888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).