(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

C16H21N5O3 — CID 170543645

IUPAC(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
SMILESCCNc1ccnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIInChI=1S/C16H21N5O3/c1-3-18-9-4-5-19-14-10(9)20-7-21(14)11-8-6-16(8,15(24)17-2)13(23)12(11)22/h4-5,7-8,11-13,22-23H,3,6H2,1-2H3,(H,17,24)(H,18,19)/t8-,11-,12+,13+,16+/m1/s1
InChIKeyOWEYKHYXTHTJCS-SQCWYELRSA-N
MW331.38 g/mol
LogP-0.11
Rot. Bonds4

About (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

(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 (PubChem CID 170543645) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170543645
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(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
SMILESCCNc1ccnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIInChI=1S/C16H21N5O3/c1-3-18-9-4-5-19-14-10(9)20-7-21(14)11-8-6-16(8,15(24)17-2)13(23)12(11)22/h4-5,7-8,11-13,22-23H,3,6H2,1-2H3,(H,17,24)(H,18,19)/t8-,11-,12+,13+,16+/m1/s1
InChIKeyOWEYKHYXTHTJCS-SQCWYELRSA-N
XLogP-0.11
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide
CID 135996023
(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,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)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483954
4-[6-(cyclobutylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 123818272
(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1H-pyrazol-5-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 134482816
(1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 154827198

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNc1ccnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is OWEYKHYXTHTJCS-SQCWYELRSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-3-18-9-4-5-19-14-10(9)20-7-21(14)11-8-6-16(8,15(24)17-2)13(23)12(11)22/h4-5,7-8,11-13,22-23H,3,6H2,1-2H3,(H,17,24)(H,18,19)/t8-,11-,12+,13+,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 331.38 g/mol, XLogP of -0.11, 4 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-[7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 170543645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).