3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C117H113N27O3S — CID 158924486

IUPAC3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESCC(C)(C)NC(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Nc1ncccc1-c1nc2ccc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1ccc(C2(N)CCC2)cc1.Nc1ncccc1-c1nc2ccc(Oc3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1.Nc1ncccc1-c1nc2ccc(Sc3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C32H33N7O.C31H32N8O.C27H24N6O.C27H24N6S/c1-31(2,3)38-30(40)21-8-4-7-20(19-21)25-14-15-26-29(36-25)39(28(37-26)24-9-5-18-35-27(24)33)23-12-10-22(11-13-23)32(34)16-6-17-32;32-28-25(3-1-16-34-28)29-36-26-12-13-27(35-22-6-10-23(11-7-22)38-17-19-40-20-18-38)37-30(26)39(29)24-8-4-21(5-9-24)31(33)14-2-15-31;2*28-24-21(8-4-17-30-24)25-31-22-13-14-23(34-20-6-2-1-3-7-20)32-26(22)33(25)19-11-9-18(10-12-19)27(29)15-5-16-27/h4-5,7-15,18-19H,6,16-17,34H2,1-3H3,(H2,33,35)(H,38,40);1,3-13,16H,2,14-15,17-20,33H2,(H2,32,34)(H,35,37);2*1-4,6-14,17H,5,15-16,29H2,(H2,28,30)
InChIKeyJIGIHYOKXOQPBF-UHFFFAOYSA-N
MW1977.44 g/mol
LogP21.33
Rot. Bonds21

About 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 158924486) has the molecular formula C117H113N27O3S and a molecular weight of 1977.44 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
PubChem CID158924486
Molecular FormulaC117H113N27O3S
Molecular Weight1977.44 g/mol
Exact Mass1975.92
IUPAC Name3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESCC(C)(C)NC(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Nc1ncccc1-c1nc2ccc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1ccc(C2(N)CCC2)cc1.Nc1ncccc1-c1nc2ccc(Oc3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1.Nc1ncccc1-c1nc2ccc(Sc3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C32H33N7O.C31H32N8O.C27H24N6O.C27H24N6S/c1-31(2,3)38-30(40)21-8-4-7-20(19-21)25-14-15-26-29(36-25)39(28(37-26)24-9-5-18-35-27(24)33)23-12-10-22(11-13-23)32(34)16-6-17-32;32-28-25(3-1-16-34-28)29-36-26-12-13-27(35-22-6-10-23(11-7-22)38-17-19-40-20-18-38)37-30(26)39(29)24-8-4-21(5-9-24)31(33)14-2-15-31;2*28-24-21(8-4-17-30-24)25-31-22-13-14-23(34-20-6-2-1-3-7-20)32-26(22)33(25)19-11-9-18(10-12-19)27(29)15-5-16-27/h4-5,7-15,18-19H,6,16-17,34H2,1-3H3,(H2,33,35)(H,38,40);1,3-13,16H,2,14-15,17-20,33H2,(H2,32,34)(H,35,37);2*1-4,6-14,17H,5,15-16,29H2,(H2,28,30)
InChIKeyJIGIHYOKXOQPBF-UHFFFAOYSA-N
XLogP21.33
TPSA445.39 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001977.44
LogP ≤ 521.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 158924486) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is CC(C)(C)NC(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Nc1ncccc1-c1nc2ccc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1ccc(C2(N)CCC2)cc1.Nc1ncccc1-c1nc2ccc(Oc3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1.Nc1ncccc1-c1nc2ccc(Sc3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The InChIKey is JIGIHYOKXOQPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O.C31H32N8O.C27H24N6O.C27H24N6S/c1-31(2,3)38-30(40)21-8-4-7-20(19-21)25-14-15-26-29(36-25)39(28(37-26)24-9-5-18-35-27(24)33)23-12-10-22(11-13-23)32(34)16-6-17-32;32-28-25(3-1-16-34-28)29-36-26-12-13-27(35-22-6-10-23(11-7-22)38-17-19-40-20-18-38)37-30(26)39(29)24-8-4-21(5-9-24)31(33)14-2-15-31;2*28-24-21(8-4-17-30-24)25-31-22-13-14-23(34-20-6-2-1-3-7-20)32-26(22)33(25)19-11-9-18(10-12-19)27(29)15-5-16-27/h4-5,7-15,18-19H,6,16-17,34H2,1-3H3,(H2,33,35)(H,38,40);1,3-13,16H,2,14-15,17-20,33H2,(H2,32,34)(H,35,37);2*1-4,6-14,17H,5,15-16,29H2,(H2,28,30).
What are the key properties of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 1977.44 g/mol, XLogP of 21.33, 21 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-tert-butylbenzamide;3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenoxyimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylsulfanylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 158924486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).