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

C29H26N6O2 — CID 46881515

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCc6ccccc6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C29H26N6O2/c30-29-32-13-11-23(35-29)19-6-8-24-25(16-19)34-27(33-24)22-15-21-14-20(7-9-26(21)37-17-22)28(36)31-12-10-18-4-2-1-3-5-18/h1-9,11,13-14,16,22H,10,12,15,17H2,(H,31,36)(H,33,34)(H2,30,32,35)
InChIKeyBUEXWESZVKFREU-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.29
Rot. Bonds6

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 46881515) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID46881515
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCc6ccccc6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C29H26N6O2/c30-29-32-13-11-23(35-29)19-6-8-24-25(16-19)34-27(33-24)22-15-21-14-20(7-9-26(21)37-17-22)28(36)31-12-10-18-4-2-1-3-5-18/h1-9,11,13-14,16,22H,10,12,15,17H2,(H,31,36)(H,33,34)(H2,30,32,35)
InChIKeyBUEXWESZVKFREU-UHFFFAOYSA-N
XLogP4.29
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 67062500
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117077031
2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117076975
2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid
CID 117076576
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
4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 143821986
4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 58164205
3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117075954
4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 46882066
7-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclopropyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 117077841
3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117075972
1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone
CID 67062646

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 46881515) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-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-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCc6ccccc6)cc5C4)[nH]c3c2)n1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is BUEXWESZVKFREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c30-29-32-13-11-23(35-29)19-6-8-24-25(16-19)34-27(33-24)22-15-21-14-20(7-9-26(21)37-17-22)28(36)31-12-10-18-4-2-1-3-5-18/h1-9,11,13-14,16,22H,10,12,15,17H2,(H,31,36)(H,33,34)(H2,30,32,35).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 4.29, 6 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-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 46881515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).