(1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide

C21H26N6O3 — CID 162735459

IUPAC(1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide
SMILESCCNc1cc(C#N)nc2c1ncn2[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@]2(C(=O)NC)CC[C@H]12
InChIInChI=1S/C21H26N6O3/c1-5-24-13-8-11(9-22)26-18-14(13)25-10-27(18)15-12-6-7-21(12,19(28)23-4)17-16(15)29-20(2,3)30-17/h8,10,12,15-17H,5-7H2,1-4H3,(H,23,28)(H,24,26)/t12-,15-,16+,17+,21+/m1/s1
InChIKeyQYYZKTASUKIRIN-MXKWNSRKSA-N
MW410.48 g/mol
LogP1.95
Rot. Bonds4

About (1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide

(1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide (PubChem CID 162735459) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is (1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide
PubChem CID162735459
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name(1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide
SMILESCCNc1cc(C#N)nc2c1ncn2[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@]2(C(=O)NC)CC[C@H]12
InChIInChI=1S/C21H26N6O3/c1-5-24-13-8-11(9-22)26-18-14(13)25-10-27(18)15-12-6-7-21(12,19(28)23-4)17-16(15)29-20(2,3)30-17/h8,10,12,15-17H,5-7H2,1-4H3,(H,23,28)(H,24,26)/t12-,15-,16+,17+,21+/m1/s1
InChIKeyQYYZKTASUKIRIN-MXKWNSRKSA-N
XLogP1.95
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S,7S)-6-[5-chloro-7-(cyclopropylmethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide
CID 163651520
(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,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)-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
(3aR,4R,6S,6aS)-4-[2-cyano-6-(ethylamino)purin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 58085632
methyl 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,4R,5S,6R)-8,8-dimethyl-2-(methylcarbamoyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-2-yl]pent-4-ynoate
CID 44596365
(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
(1R,2R,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123488
(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,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
5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile
CID 162735373
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide?
The IUPAC name of (1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide (CID 162735459) is (1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide?
The canonical SMILES for (1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide is CCNc1cc(C#N)nc2c1ncn2[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@]2(C(=O)NC)CC[C@H]12.
What is the InChIKey of (1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide?
The InChIKey is QYYZKTASUKIRIN-MXKWNSRKSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-5-24-13-8-11(9-22)26-18-14(13)25-10-27(18)15-12-6-7-21(12,19(28)23-4)17-16(15)29-20(2,3)30-17/h8,10,12,15-17H,5-7H2,1-4H3,(H,23,28)(H,24,26)/t12-,15-,16+,17+,21+/m1/s1.
What are the key properties of (1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide?
(1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7S)-6-[5-cyano-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide is sourced from PubChem (CID 162735459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).