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

C28H25N7O2 — CID 46881516

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCc6ccccn6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C28H25N7O2/c29-28-32-12-9-22(35-28)17-4-6-23-24(15-17)34-26(33-23)20-14-19-13-18(5-7-25(19)37-16-20)27(36)31-11-8-21-3-1-2-10-30-21/h1-7,9-10,12-13,15,20H,8,11,14,16H2,(H,31,36)(H,33,34)(H2,29,32,35)
InChIKeyHVTYYFQQSBFMFZ-UHFFFAOYSA-N
MW491.56 g/mol
LogP3.69
Rot. Bonds6

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 46881516) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID46881516
Molecular FormulaC28H25N7O2
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCc6ccccn6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C28H25N7O2/c29-28-32-12-9-22(35-28)17-4-6-23-24(15-17)34-26(33-23)20-14-19-13-18(5-7-25(19)37-16-20)27(36)31-11-8-21-3-1-2-10-30-21/h1-7,9-10,12-13,15,20H,8,11,14,16H2,(H,31,36)(H,33,34)(H2,29,32,35)
InChIKeyHVTYYFQQSBFMFZ-UHFFFAOYSA-N
XLogP3.69
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.69
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-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 46881516) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCc6ccccn6)cc5C4)[nH]c3c2)n1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is HVTYYFQQSBFMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c29-28-32-12-9-22(35-28)17-4-6-23-24(15-17)34-26(33-23)20-14-19-13-18(5-7-25(19)37-16-20)27(36)31-11-8-21-3-1-2-10-30-21/h1-7,9-10,12-13,15,20H,8,11,14,16H2,(H,31,36)(H,33,34)(H2,29,32,35).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 3.69, 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-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 46881516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).