N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide

C43H38N10O4 — CID 70323309

IUPACN-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide
SMILESCCn1c(-c2nc(-c3cccc(NC(=O)CNC(=O)c4ccc5c(c4)C(=O)OC5(c4ccc(N)cc4C)c4ccc(N)cc4C)c3)cnc2N)nc2cnccc21
InChIInChI=1S/C43H38N10O4/c1-4-53-36-14-15-47-20-35(36)52-40(53)38-39(46)48-21-34(51-38)25-6-5-7-29(18-25)50-37(54)22-49-41(55)26-8-11-33-30(19-26)42(56)57-43(33,31-12-9-27(44)16-23(31)2)32-13-10-28(45)17-24(32)3/h5-21H,4,22,44-45H2,1-3H3,(H2,46,48)(H,49,55)(H,50,54)
InChIKeyGNQALZTYISGVPW-UHFFFAOYSA-N
MW758.84 g/mol
LogP5.77
Rot. Bonds9

About N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide

N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide (PubChem CID 70323309) has the molecular formula C43H38N10O4 and a molecular weight of 758.84 g/mol. Its IUPAC name is N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide
PubChem CID70323309
Molecular FormulaC43H38N10O4
Molecular Weight758.84 g/mol
Exact Mass758.31
IUPAC NameN-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide
SMILESCCn1c(-c2nc(-c3cccc(NC(=O)CNC(=O)c4ccc5c(c4)C(=O)OC5(c4ccc(N)cc4C)c4ccc(N)cc4C)c3)cnc2N)nc2cnccc21
InChIInChI=1S/C43H38N10O4/c1-4-53-36-14-15-47-20-35(36)52-40(53)38-39(46)48-21-34(51-38)25-6-5-7-29(18-25)50-37(54)22-49-41(55)26-8-11-33-30(19-26)42(56)57-43(33,31-12-9-27(44)16-23(31)2)32-13-10-28(45)17-24(32)3/h5-21H,4,22,44-45H2,1-3H3,(H2,46,48)(H,49,55)(H,50,54)
InChIKeyGNQALZTYISGVPW-UHFFFAOYSA-N
XLogP5.77
TPSA219.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.84
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide?
The IUPAC name of N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide (CID 70323309) is N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide is CCn1c(-c2nc(-c3cccc(NC(=O)CNC(=O)c4ccc5c(c4)C(=O)OC5(c4ccc(N)cc4C)c4ccc(N)cc4C)c3)cnc2N)nc2cnccc21.
What is the InChIKey of N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide?
The InChIKey is GNQALZTYISGVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N10O4/c1-4-53-36-14-15-47-20-35(36)52-40(53)38-39(46)48-21-34(51-38)25-6-5-7-29(18-25)50-37(54)22-49-41(55)26-8-11-33-30(19-26)42(56)57-43(33,31-12-9-27(44)16-23(31)2)32-13-10-28(45)17-24(32)3/h5-21H,4,22,44-45H2,1-3H3,(H2,46,48)(H,49,55)(H,50,54).
What are the key properties of N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide?
N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide has a molecular weight of 758.84 g/mol, XLogP of 5.77, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[5-amino-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-yl]anilino]-2-oxoethyl]-1,1-bis(4-amino-2-methylphenyl)-3-oxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 70323309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).