7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide

C56H65N13O6 — CID 87916368

IUPAC7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCc1c(CN2CCC(O)C2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(OC)cc3)[nH]c12.CCc1c(CN2CCN(CCO)CC2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(OC)cc3)[nH]c12
InChIInChI=1S/C29H35N7O3.C27H30N6O3/c1-3-22-20(18-36-13-11-35(12-14-36)15-16-37)5-4-6-24(22)32-25-23(27(30)38)17-31-29-26(25)33-28(34-29)19-7-9-21(39-2)10-8-19;1-3-20-17(14-33-12-11-18(34)15-33)5-4-6-22(20)30-23-21(25(28)35)13-29-27-24(23)31-26(32-27)16-7-9-19(36-2)10-8-16/h4-10,17,37H,3,11-16,18H2,1-2H3,(H2,30,38)(H2,31,32,33,34);4-10,13,18,34H,3,11-12,14-15H2,1-2H3,(H2,28,35)(H2,29,30,31,32)
InChIKeyRZDDYHPHDSCHLW-UHFFFAOYSA-N
MW1016.22 g/mol
LogP6.75
Rot. Bonds18

About 7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide

7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 87916368) has the molecular formula C56H65N13O6 and a molecular weight of 1016.22 g/mol. Its IUPAC name is 7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID87916368
Molecular FormulaC56H65N13O6
Molecular Weight1016.22 g/mol
Exact Mass1015.52
IUPAC Name7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCc1c(CN2CCC(O)C2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(OC)cc3)[nH]c12.CCc1c(CN2CCN(CCO)CC2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(OC)cc3)[nH]c12
InChIInChI=1S/C29H35N7O3.C27H30N6O3/c1-3-22-20(18-36-13-11-35(12-14-36)15-16-37)5-4-6-24(22)32-25-23(27(30)38)17-31-29-26(25)33-28(34-29)19-7-9-21(39-2)10-8-19;1-3-20-17(14-33-12-11-18(34)15-33)5-4-6-22(20)30-23-21(25(28)35)13-29-27-24(23)31-26(32-27)16-7-9-19(36-2)10-8-16/h4-10,17,37H,3,11-16,18H2,1-2H3,(H2,30,38)(H2,31,32,33,34);4-10,13,18,34H,3,11-12,14-15H2,1-2H3,(H2,28,35)(H2,29,30,31,32)
InChIKeyRZDDYHPHDSCHLW-UHFFFAOYSA-N
XLogP6.75
TPSA262.02 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001016.22
LogP ≤ 56.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide (CID 87916368) is 7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide is CCc1c(CN2CCC(O)C2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(OC)cc3)[nH]c12.CCc1c(CN2CCN(CCO)CC2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(OC)cc3)[nH]c12.
What is the InChIKey of 7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is RZDDYHPHDSCHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3.C27H30N6O3/c1-3-22-20(18-36-13-11-35(12-14-36)15-16-37)5-4-6-24(22)32-25-23(27(30)38)17-31-29-26(25)33-28(34-29)19-7-9-21(39-2)10-8-19;1-3-20-17(14-33-12-11-18(34)15-33)5-4-6-22(20)30-23-21(25(28)35)13-29-27-24(23)31-26(32-27)16-7-9-19(36-2)10-8-16/h4-10,17,37H,3,11-16,18H2,1-2H3,(H2,30,38)(H2,31,32,33,34);4-10,13,18,34H,3,11-12,14-15H2,1-2H3,(H2,28,35)(H2,29,30,31,32).
What are the key properties of 7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 1016.22 g/mol, XLogP of 6.75, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-ethyl-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(3-hydroxypyrrolidin-1-yl)methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 87916368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).