7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide

C31H37N7O3 — CID 11249878

IUPAC7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCc1c(CN2CCCC(O)C2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12
InChIInChI=1S/C31H37N7O3/c1-2-24-21(18-37-12-4-6-23(39)19-37)5-3-7-26(24)34-27-25(29(32)40)17-33-31-28(27)35-30(36-31)20-8-10-22(11-9-20)38-13-15-41-16-14-38/h3,5,7-11,17,23,39H,2,4,6,12-16,18-19H2,1H3,(H2,32,40)(H2,33,34,35,36)
InChIKeySRUUPSKIZJRPPG-UHFFFAOYSA-N
MW555.68 g/mol
LogP3.82
Rot. Bonds8

About 7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide

7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 11249878) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID11249878
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Name7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCc1c(CN2CCCC(O)C2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12
InChIInChI=1S/C31H37N7O3/c1-2-24-21(18-37-12-4-6-23(39)19-37)5-3-7-26(24)34-27-25(29(32)40)17-33-31-28(27)35-30(36-31)20-8-10-22(11-9-20)38-13-15-41-16-14-38/h3,5,7-11,17,23,39H,2,4,6,12-16,18-19H2,1H3,(H2,32,40)(H2,33,34,35,36)
InChIKeySRUUPSKIZJRPPG-UHFFFAOYSA-N
XLogP3.82
TPSA132.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide (CID 11249878) is 7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide is CCc1c(CN2CCCC(O)C2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12.
What is the InChIKey of 7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is SRUUPSKIZJRPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-2-24-21(18-37-12-4-6-23(39)19-37)5-3-7-26(24)34-27-25(29(32)40)17-33-31-28(27)35-30(36-31)20-8-10-22(11-9-20)38-13-15-41-16-14-38/h3,5,7-11,17,23,39H,2,4,6,12-16,18-19H2,1H3,(H2,32,40)(H2,33,34,35,36).
What are the key properties of 7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-ethyl-3-[(3-hydroxypiperidin-1-yl)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 11249878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).