(1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C25H28ClN7O2 — CID 163769467

IUPAC(1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ncc(Cl)c(NC4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cc1
InChIInChI=1S/C25H28ClN7O2/c1-33(2)10-9-28-25(35)14-5-3-13(4-6-14)23-31-21-20(17(26)12-29-24(21)32-23)30-19-16-8-7-15(11-16)18(19)22(27)34/h3-8,12,15-16,18-19H,9-11H2,1-2H3,(H2,27,34)(H,28,35)(H2,29,30,31,32)/t15-,16+,18+,19?/m1/s1
InChIKeyMFEJIKHBJCUUJQ-NJFSIMARSA-N
MW494.00 g/mol
LogP2.66
Rot. Bonds8

About (1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 163769467) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is (1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID163769467
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name(1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ncc(Cl)c(NC4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cc1
InChIInChI=1S/C25H28ClN7O2/c1-33(2)10-9-28-25(35)14-5-3-13(4-6-14)23-31-21-20(17(26)12-29-24(21)32-23)30-19-16-8-7-15(11-16)18(19)22(27)34/h3-8,12,15-16,18-19H,9-11H2,1-2H3,(H2,27,34)(H,28,35)(H2,29,30,31,32)/t15-,16+,18+,19?/m1/s1
InChIKeyMFEJIKHBJCUUJQ-NJFSIMARSA-N
XLogP2.66
TPSA129.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 90665978
(1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118643726
(1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118643720
(1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71679171
(1S,2S,3R,4S)-3-[[6-chloro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71679338
[(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate
CID 118643590
(1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118643577
3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123466647
[(1R,2R,3S,4S)-3-[[6-chloro-2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
CID 118643728
(1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71678321
N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide
CID 122446610
tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate
CID 118643599

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 163769467) is (1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN(C)CCNC(=O)c1ccc(-c2nc3ncc(Cl)c(NC4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cc1.
What is the InChIKey of (1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is MFEJIKHBJCUUJQ-NJFSIMARSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-33(2)10-9-28-25(35)14-5-3-13(4-6-14)23-31-21-20(17(26)12-29-24(21)32-23)30-19-16-8-7-15(11-16)18(19)22(27)34/h3-8,12,15-16,18-19H,9-11H2,1-2H3,(H2,27,34)(H,28,35)(H2,29,30,31,32)/t15-,16+,18+,19?/m1/s1.
What are the key properties of (1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 2.66, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 163769467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).