2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride

C63H69Cl3N14O4 — CID 160664164

IUPAC2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NCCO)c5)nc43)cc2)CCC1.Cl.Cl.Cl.Nc1ncccc1-c1nc2ccc(-c3cccc(NCCO)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C34H37N7O3.C29H29N7O.3ClH/c1-33(2,3)44-32(43)40-34(16-6-17-34)23-10-12-25(13-11-23)41-30(26-9-5-18-37-29(26)35)39-28-15-14-27(38-31(28)41)22-7-4-8-24(21-22)36-19-20-42;30-26-23(6-2-15-33-26)27-35-25-12-11-24(19-4-1-5-21(18-19)32-16-17-37)34-28(25)36(27)22-9-7-20(8-10-22)29(31)13-3-14-29;;;/h4-5,7-15,18,21,36,42H,6,16-17,19-20H2,1-3H3,(H2,35,37)(H,40,43);1-2,4-12,15,18,32,37H,3,13-14,16-17,31H2,(H2,30,33);3*1H
InChIKeyPUOXEMWWRSZUAA-UHFFFAOYSA-N
MW1192.70 g/mol
LogP11.78
Rot. Bonds15

About 2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride

2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride (PubChem CID 160664164) has the molecular formula C63H69Cl3N14O4 and a molecular weight of 1192.70 g/mol. Its IUPAC name is 2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride.

Molecular Properties

Compound Name2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride
PubChem CID160664164
Molecular FormulaC63H69Cl3N14O4
Molecular Weight1192.70 g/mol
Exact Mass1190.47
IUPAC Name2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NCCO)c5)nc43)cc2)CCC1.Cl.Cl.Cl.Nc1ncccc1-c1nc2ccc(-c3cccc(NCCO)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C34H37N7O3.C29H29N7O.3ClH/c1-33(2,3)44-32(43)40-34(16-6-17-34)23-10-12-25(13-11-23)41-30(26-9-5-18-37-29(26)35)39-28-15-14-27(38-31(28)41)22-7-4-8-24(21-22)36-19-20-42;30-26-23(6-2-15-33-26)27-35-25-12-11-24(19-4-1-5-21(18-19)32-16-17-37)34-28(25)36(27)22-9-7-20(8-10-22)29(31)13-3-14-29;;;/h4-5,7-15,18,21,36,42H,6,16-17,19-20H2,1-3H3,(H2,35,37)(H,40,43);1-2,4-12,15,18,32,37H,3,13-14,16-17,31H2,(H2,30,33);3*1H
InChIKeyPUOXEMWWRSZUAA-UHFFFAOYSA-N
XLogP11.78
TPSA268.11 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001192.70
LogP ≤ 511.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride with MolForge

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Related Compounds

[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
[1-[3-[3-[4-(1-Aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate
CID 71138627
N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetamide
CID 71138661
N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-2-hydroxy-2-methylpropanamide
CID 71138552
3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 71138717
US11420970, Example 177
CID 156637867
US10894784, Example 134.01
CID 129245332
US10894784, Example 81.01
CID 129245474
3-[5-(3-Fluoro-5-morpholin-4-ylphenyl)-3-[4-[1-(methylamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 68290300
[9-[[2-(3,4-Difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 156069921
tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 160364158
Tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
CID 160931491

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride?
The IUPAC name of 2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride (CID 160664164) is 2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride.
What is the SMILES notation for 2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride?
The canonical SMILES for 2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NCCO)c5)nc43)cc2)CCC1.Cl.Cl.Cl.Nc1ncccc1-c1nc2ccc(-c3cccc(NCCO)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride?
The InChIKey is PUOXEMWWRSZUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3.C29H29N7O.3ClH/c1-33(2,3)44-32(43)40-34(16-6-17-34)23-10-12-25(13-11-23)41-30(26-9-5-18-37-29(26)35)39-28-15-14-27(38-31(28)41)22-7-4-8-24(21-22)36-19-20-42;30-26-23(6-2-15-33-26)27-35-25-12-11-24(19-4-1-5-21(18-19)32-16-17-37)34-28(25)36(27)22-9-7-20(8-10-22)29(31)13-3-14-29;;;/h4-5,7-15,18,21,36,42H,6,16-17,19-20H2,1-3H3,(H2,35,37)(H,40,43);1-2,4-12,15,18,32,37H,3,13-14,16-17,31H2,(H2,30,33);3*1H.
What are the key properties of 2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride?
2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride has a molecular weight of 1192.70 g/mol, XLogP of 11.78, 15 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]ethanol;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride is sourced from PubChem (CID 160664164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).