(1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide

C17H22ClN5O3 — CID 162735444

IUPAC(1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
SMILESCCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC)cc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C17H22ClN5O3/c1-3-19-9-5-10(18)22-15-11(9)21-7-23(15)12-8-6-17(8,14(25)13(12)24)16(26)20-4-2/h5,7-8,12-14,24-25H,3-4,6H2,1-2H3,(H,19,22)(H,20,26)/t8-,12-,13+,14+,17+/m1/s1
InChIKeyAIRKNBUEDYWZIW-RIILSCTESA-N
MW379.85 g/mol
LogP0.94
Rot. Bonds5

About (1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide

(1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 162735444) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
PubChem CID162735444
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Name(1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
SMILESCCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC)cc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C17H22ClN5O3/c1-3-19-9-5-10(18)22-15-11(9)21-7-23(15)12-8-6-17(8,14(25)13(12)24)16(26)20-4-2/h5,7-8,12-14,24-25H,3-4,6H2,1-2H3,(H,19,22)(H,20,26)/t8-,12-,13+,14+,17+/m1/s1
InChIKeyAIRKNBUEDYWZIW-RIILSCTESA-N
XLogP0.94
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 170795482
(1S,2R,3S,4R)-4-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146426939
(1S,2R,3S,4R,5S)-4-[7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 170543645
(1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 158703948
(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123399
(1R,2R,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123488
(1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 170317222
1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 158939773
(1R,2S,4S,5R,6S)-5-[5-chloro-7-(cyclobutylmethylamino)imidazo[4,5-b]pyridin-3-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide
CID 162735466
(1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 68763260
(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 73355960
(1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123294

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide (CID 162735444) is (1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide is CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC)cc(Cl)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is AIRKNBUEDYWZIW-RIILSCTESA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-3-19-9-5-10(18)22-15-11(9)21-7-23(15)12-8-6-17(8,14(25)13(12)24)16(26)20-4-2/h5,7-8,12-14,24-25H,3-4,6H2,1-2H3,(H,19,22)(H,20,26)/t8-,12-,13+,14+,17+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide?
(1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 162735444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).