3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid

C28H23F3N6O4S — CID 117075710

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6cccs6)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N6O2S.C2HF3O2/c27-26-28-8-7-20(32-26)15-3-5-21-22(12-15)31-24(30-21)18-11-17-10-16(4-6-23(17)34-14-18)25(33)29-13-19-2-1-9-35-19;3-2(4,5)1(6)7/h1-10,12,18H,11,13-14H2,(H,29,33)(H,30,31)(H2,27,28,32);(H,6,7)
InChIKeyNEJXNSCBYWUDLX-UHFFFAOYSA-N
MW596.59 g/mol
LogP4.95
Rot. Bonds5

About 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117075710) has the molecular formula C28H23F3N6O4S and a molecular weight of 596.59 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117075710
Molecular FormulaC28H23F3N6O4S
Molecular Weight596.59 g/mol
Exact Mass596.15
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6cccs6)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N6O2S.C2HF3O2/c27-26-28-8-7-20(32-26)15-3-5-21-22(12-15)31-24(30-21)18-11-17-10-16(4-6-23(17)34-14-18)25(33)29-13-19-2-1-9-35-19;3-2(4,5)1(6)7/h1-10,12,18H,11,13-14H2,(H,29,33)(H,30,31)(H2,27,28,32);(H,6,7)
InChIKeyNEJXNSCBYWUDLX-UHFFFAOYSA-N
XLogP4.95
TPSA156.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (CID 117075710) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6cccs6)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NEJXNSCBYWUDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S.C2HF3O2/c27-26-28-8-7-20(32-26)15-3-5-21-22(12-15)31-24(30-21)18-11-17-10-16(4-6-23(17)34-14-18)25(33)29-13-19-2-1-9-35-19;3-2(4,5)1(6)7/h1-10,12,18H,11,13-14H2,(H,29,33)(H,30,31)(H2,27,28,32);(H,6,7).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.59 g/mol, XLogP of 4.95, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).