(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

C22H28ClN5O3 — CID 162735466

IUPAC(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
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC4CCC4)cc(Cl)nc31)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H28ClN5O3/c1-21(2)30-17-16(12-8-22(12,18(17)31-21)20(29)24-3)28-10-26-15-13(7-14(23)27-19(15)28)25-9-11-5-4-6-11/h7,10-12,16-18H,4-6,8-9H2,1-3H3,(H,24,29)(H,25,27)/t12-,16-,17+,18+,22+/m1/s1
InChIKeyPQNVPJNVAAQACY-YWNJHDJRSA-N
MW445.95 g/mol
LogP3.12
Rot. Bonds5

About (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

(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 (PubChem CID 162735466) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162735466
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name(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
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC4CCC4)cc(Cl)nc31)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H28ClN5O3/c1-21(2)30-17-16(12-8-22(12,18(17)31-21)20(29)24-3)28-10-26-15-13(7-14(23)27-19(15)28)25-9-11-5-4-6-11/h7,10-12,16-18H,4-6,8-9H2,1-3H3,(H,24,29)(H,25,27)/t12-,16-,17+,18+,22+/m1/s1
InChIKeyPQNVPJNVAAQACY-YWNJHDJRSA-N
XLogP3.12
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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,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
(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
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 140567418
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,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide
CID 140761502
(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
ethyl (1R,2S,4S,5R,6S)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 11202868
(1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 146409688
5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine
CID 162735353
5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine
CID 162735342
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde
CID 140665600

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC4CCC4)cc(Cl)nc31)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is PQNVPJNVAAQACY-YWNJHDJRSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-21(2)30-17-16(12-8-22(12,18(17)31-21)20(29)24-3)28-10-26-15-13(7-14(23)27-19(15)28)25-9-11-5-4-6-11/h7,10-12,16-18H,4-6,8-9H2,1-3H3,(H,24,29)(H,25,27)/t12-,16-,17+,18+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.95 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162735466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).