N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide

C65H62N14O5 — CID 123331507

IUPACN-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(NC(=O)C4COCCO4)c3)nc2n1-c1ccc(C2(N)CCC2Nc2ncccc2-c2nc3ccc(-c4cccc(NC(=O)C5CCOCC5)c4)nc3n2-c2ccc(C3(N)CCC3)cc2)cc1
InChIInChI=1S/C65H62N14O5/c66-56-48(10-3-30-69-56)58-75-52-22-20-51(41-7-2-9-45(37-41)72-63(81)54-38-83-34-35-84-54)73-60(52)78(58)47-18-14-43(15-19-47)65(68)29-24-55(65)77-57-49(11-4-31-70-57)59-76-53-23-21-50(40-6-1-8-44(36-40)71-62(80)39-25-32-82-33-26-39)74-61(53)79(59)46-16-12-42(13-17-46)64(67)27-5-28-64/h1-4,6-23,30-31,36-37,39,54-55H,5,24-29,32-35,38,67-68H2,(H2,66,69)(H,70,77)(H,71,80)(H,72,81)
InChIKeyWXLODPLPIVKEJL-UHFFFAOYSA-N
MW1119.30 g/mol
LogP9.68
Rot. Bonds14

About N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide

N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide (PubChem CID 123331507) has the molecular formula C65H62N14O5 and a molecular weight of 1119.30 g/mol. Its IUPAC name is N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide
PubChem CID123331507
Molecular FormulaC65H62N14O5
Molecular Weight1119.30 g/mol
Exact Mass1118.50
IUPAC NameN-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(NC(=O)C4COCCO4)c3)nc2n1-c1ccc(C2(N)CCC2Nc2ncccc2-c2nc3ccc(-c4cccc(NC(=O)C5CCOCC5)c4)nc3n2-c2ccc(C3(N)CCC3)cc2)cc1
InChIInChI=1S/C65H62N14O5/c66-56-48(10-3-30-69-56)58-75-52-22-20-51(41-7-2-9-45(37-41)72-63(81)54-38-83-34-35-84-54)73-60(52)78(58)47-18-14-43(15-19-47)65(68)29-24-55(65)77-57-49(11-4-31-70-57)59-76-53-23-21-50(40-6-1-8-44(36-40)71-62(80)39-25-32-82-33-26-39)74-61(53)79(59)46-16-12-42(13-17-46)64(67)27-5-28-64/h1-4,6-23,30-31,36-37,39,54-55H,5,24-29,32-35,38,67-68H2,(H2,66,69)(H,70,77)(H,71,80)(H,72,81)
InChIKeyWXLODPLPIVKEJL-UHFFFAOYSA-N
XLogP9.68
TPSA263.18 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001119.30
LogP ≤ 59.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide with MolForge

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Related Compounds

1-Deoxy-1-(6-((2,2-diphenylethyl)amino)-2-(((2-((((1-(2-pyridinyl)-4-piperidinyl)amino)carbonyl)amino)ethyl)amino)carbonyl)-9H-purin-9-yl)-N-ethyl-beta-D-ribofuranuronamide
CID 9833519
[1-[3-[3-[4-(1-Aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 71138594
6-(2,2-diphenylethylamino)-9-[(2S,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
CID 99694964
6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
CID 21946298
9-{(3Ar,4r,6s,6as)-6-[(ethylamino)carbonyl]-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl}-6-[(2,2-diphenylethyl)amino]-n-{2-[({[1-(2-pyridinyl)-4-piperidinyl]amino}carbonyl)amino]ethyl}-9h-purine-2-carboxamide
CID 10190974
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10212344
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 21308712
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 21308714
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-3-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 21310271
4-[3-[3-[4-(1-Aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride
CID 53262176
4-[3-[3-[4-(1-Aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one
CID 53262177
6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
CID 57453127

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide (CID 123331507) is N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide is Nc1ncccc1-c1nc2ccc(-c3cccc(NC(=O)C4COCCO4)c3)nc2n1-c1ccc(C2(N)CCC2Nc2ncccc2-c2nc3ccc(-c4cccc(NC(=O)C5CCOCC5)c4)nc3n2-c2ccc(C3(N)CCC3)cc2)cc1.
What is the InChIKey of N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide?
The InChIKey is WXLODPLPIVKEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H62N14O5/c66-56-48(10-3-30-69-56)58-75-52-22-20-51(41-7-2-9-45(37-41)72-63(81)54-38-83-34-35-84-54)73-60(52)78(58)47-18-14-43(15-19-47)65(68)29-24-55(65)77-57-49(11-4-31-70-57)59-76-53-23-21-50(40-6-1-8-44(36-40)71-62(80)39-25-32-82-33-26-39)74-61(53)79(59)46-16-12-42(13-17-46)64(67)27-5-28-64/h1-4,6-23,30-31,36-37,39,54-55H,5,24-29,32-35,38,67-68H2,(H2,66,69)(H,70,77)(H,71,80)(H,72,81).
What are the key properties of N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide?
N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide has a molecular weight of 1119.30 g/mol, XLogP of 9.68, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 123331507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).