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

C28H24N6O2 — CID 44563191

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6ccccc6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C28H24N6O2/c29-28-30-11-10-22(34-28)18-6-8-23-24(14-18)33-26(32-23)21-13-20-12-19(7-9-25(20)36-16-21)27(35)31-15-17-4-2-1-3-5-17/h1-12,14,21H,13,15-16H2,(H,31,35)(H,32,33)(H2,29,30,34)
InChIKeySBYZEUXGUGGXGN-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.25
Rot. Bonds5

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 44563191) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID44563191
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6ccccc6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C28H24N6O2/c29-28-30-11-10-22(34-28)18-6-8-23-24(14-18)33-26(32-23)21-13-20-12-19(7-9-25(20)36-16-21)27(35)31-15-17-4-2-1-3-5-17/h1-12,14,21H,13,15-16H2,(H,31,35)(H,32,33)(H2,29,30,34)
InChIKeySBYZEUXGUGGXGN-UHFFFAOYSA-N
XLogP4.25
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide (CID 44563191) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide is Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6ccccc6)cc5C4)[nH]c3c2)n1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is SBYZEUXGUGGXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2/c29-28-30-11-10-22(34-28)18-6-8-23-24(14-18)33-26(32-23)21-13-20-12-19(7-9-25(20)36-16-21)27(35)31-15-17-4-2-1-3-5-17/h1-12,14,21H,13,15-16H2,(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-benzyl-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-benzyl-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 44563191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).