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

C25H23F3N6O5 — CID 117076361

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCON(C)C(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N6O3.C2HF3O2/c1-29(31-2)22(30)14-4-6-20-15(9-14)10-16(12-32-20)21-26-18-5-3-13(11-19(18)27-21)17-7-8-25-23(24)28-17;3-2(4,5)1(6)7/h3-9,11,16H,10,12H2,1-2H3,(H,26,27)(H2,24,25,28);(H,6,7)
InChIKeySDVZNDAYAQHXEI-UHFFFAOYSA-N
MW544.49 g/mol
LogP3.59
Rot. Bonds4

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117076361) has the molecular formula C25H23F3N6O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-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-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117076361
Molecular FormulaC25H23F3N6O5
Molecular Weight544.49 g/mol
Exact Mass544.17
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCON(C)C(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N6O3.C2HF3O2/c1-29(31-2)22(30)14-4-6-20-15(9-14)10-16(12-32-20)21-26-18-5-3-13(11-19(18)27-21)17-7-8-25-23(24)28-17;3-2(4,5)1(6)7/h3-9,11,16H,10,12H2,1-2H3,(H,26,27)(H2,24,25,28);(H,6,7)
InChIKeySDVZNDAYAQHXEI-UHFFFAOYSA-N
XLogP3.59
TPSA156.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-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-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (CID 117076361) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-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-methoxy-N-methyl-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-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is CON(C)C(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SDVZNDAYAQHXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3.C2HF3O2/c1-29(31-2)22(30)14-4-6-20-15(9-14)10-16(12-32-20)21-26-18-5-3-13(11-19(18)27-21)17-7-8-25-23(24)28-17;3-2(4,5)1(6)7/h3-9,11,16H,10,12H2,1-2H3,(H,26,27)(H2,24,25,28);(H,6,7).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 544.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 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-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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