2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide

C28H27F3N8O4 — CID 162620907

IUPAC2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2cc(C(=O)N3CCN(c4cc(-c5cnc(N)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12
InChIInChI=1S/C28H27F3N8O4/c29-28(30,31)19-13-22(32)34-15-18(19)20-14-23(36-27(35-20)39-8-10-42-11-9-39)37-4-6-38(7-5-37)26(41)21-12-16-2-1-3-17(25(33)40)24(16)43-21/h1-3,12-15H,4-11H2,(H2,32,34)(H2,33,40)
InChIKeyCNRVACALMOTTCZ-UHFFFAOYSA-N
MW596.57 g/mol
LogP2.78
Rot. Bonds5

About 2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide

2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (PubChem CID 162620907) has the molecular formula C28H27F3N8O4 and a molecular weight of 596.57 g/mol. Its IUPAC name is 2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
PubChem CID162620907
Molecular FormulaC28H27F3N8O4
Molecular Weight596.57 g/mol
Exact Mass596.21
IUPAC Name2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2cc(C(=O)N3CCN(c4cc(-c5cnc(N)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12
InChIInChI=1S/C28H27F3N8O4/c29-28(30,31)19-13-22(32)34-15-18(19)20-14-23(36-27(35-20)39-8-10-42-11-9-39)37-4-6-38(7-5-37)26(41)21-12-16-2-1-3-17(25(33)40)24(16)43-21/h1-3,12-15H,4-11H2,(H2,32,34)(H2,33,40)
InChIKeyCNRVACALMOTTCZ-UHFFFAOYSA-N
XLogP2.78
TPSA156.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide 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-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The IUPAC name of 2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (CID 162620907) is 2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide.
What is the SMILES notation for 2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The canonical SMILES for 2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2cc(C(=O)N3CCN(c4cc(-c5cnc(N)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12.
What is the InChIKey of 2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The InChIKey is CNRVACALMOTTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O4/c29-28(30,31)19-13-22(32)34-15-18(19)20-14-23(36-27(35-20)39-8-10-42-11-9-39)37-4-6-38(7-5-37)26(41)21-12-16-2-1-3-17(25(33)40)24(16)43-21/h1-3,12-15H,4-11H2,(H2,32,34)(H2,33,40).
What are the key properties of 2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide has a molecular weight of 596.57 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 162620907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).