2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide

C33H34F3N7O4S — CID 67048205

IUPAC2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
SMILESCOCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(F)cc5F)cc4F)c3s2)n1C)C(=O)C(N)C(C)C
InChIInChI=1S/C33H34F3N7O4S/c1-18(2)29(37)32(44)43(11-12-46-4)17-21-16-39-31(42(21)3)28-15-25-30(48-28)27(9-10-38-25)47-26-8-6-20(14-23(26)36)40-33(45)41-24-7-5-19(34)13-22(24)35/h5-10,13-16,18,29H,11-12,17,37H2,1-4H3,(H2,40,41,45)
InChIKeyAMRBVKVBZBZPCS-UHFFFAOYSA-N
MW681.74 g/mol
LogP6.51
Rot. Bonds12

About 2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide

2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide (PubChem CID 67048205) has the molecular formula C33H34F3N7O4S and a molecular weight of 681.74 g/mol. Its IUPAC name is 2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
PubChem CID67048205
Molecular FormulaC33H34F3N7O4S
Molecular Weight681.74 g/mol
Exact Mass681.23
IUPAC Name2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
SMILESCOCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(F)cc5F)cc4F)c3s2)n1C)C(=O)C(N)C(C)C
InChIInChI=1S/C33H34F3N7O4S/c1-18(2)29(37)32(44)43(11-12-46-4)17-21-16-39-31(42(21)3)28-15-25-30(48-28)27(9-10-38-25)47-26-8-6-20(14-23(26)36)40-33(45)41-24-7-5-19(34)13-22(24)35/h5-10,13-16,18,29H,11-12,17,37H2,1-4H3,(H2,40,41,45)
InChIKeyAMRBVKVBZBZPCS-UHFFFAOYSA-N
XLogP6.51
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide?
The IUPAC name of 2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide (CID 67048205) is 2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide is COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(F)cc5F)cc4F)c3s2)n1C)C(=O)C(N)C(C)C.
What is the InChIKey of 2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide?
The InChIKey is AMRBVKVBZBZPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O4S/c1-18(2)29(37)32(44)43(11-12-46-4)17-21-16-39-31(42(21)3)28-15-25-30(48-28)27(9-10-38-25)47-26-8-6-20(14-23(26)36)40-33(45)41-24-7-5-19(34)13-22(24)35/h5-10,13-16,18,29H,11-12,17,37H2,1-4H3,(H2,40,41,45).
What are the key properties of 2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide?
2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide has a molecular weight of 681.74 g/mol, XLogP of 6.51, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide is sourced from PubChem (CID 67048205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).