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

C28H26N6O2S — CID 67062524

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(CNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2)c1cccs1
InChIInChI=1S/C28H26N6O2S/c1-16(25-3-2-10-37-25)14-31-27(35)18-5-7-24-19(11-18)12-20(15-36-24)26-32-22-6-4-17(13-23(22)33-26)21-8-9-30-28(29)34-21/h2-11,13,16,20H,12,14-15H2,1H3,(H,31,35)(H,32,33)(H2,29,30,34)
InChIKeyLTRAFAABIBTLAS-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.92
Rot. Bonds6

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 67062524) has the molecular formula C28H26N6O2S and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID67062524
Molecular FormulaC28H26N6O2S
Molecular Weight510.62 g/mol
Exact Mass510.18
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(CNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2)c1cccs1
InChIInChI=1S/C28H26N6O2S/c1-16(25-3-2-10-37-25)14-31-27(35)18-5-7-24-19(11-18)12-20(15-36-24)26-32-22-6-4-17(13-23(22)33-26)21-8-9-30-28(29)34-21/h2-11,13,16,20H,12,14-15H2,1H3,(H,31,35)(H,32,33)(H2,29,30,34)
InChIKeyLTRAFAABIBTLAS-UHFFFAOYSA-N
XLogP4.92
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 67062524) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide is CC(CNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2)c1cccs1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is LTRAFAABIBTLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S/c1-16(25-3-2-10-37-25)14-31-27(35)18-5-7-24-19(11-18)12-20(15-36-24)26-32-22-6-4-17(13-23(22)33-26)21-8-9-30-28(29)34-21/h2-11,13,16,20H,12,14-15H2,1H3,(H,31,35)(H,32,33)(H2,29,30,34).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 67062524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).