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

C27H23N7O2 — CID 46881514

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6cccnc6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C27H23N7O2/c28-27-30-9-7-21(34-27)17-3-5-22-23(12-17)33-25(32-22)20-11-19-10-18(4-6-24(19)36-15-20)26(35)31-14-16-2-1-8-29-13-16/h1-10,12-13,20H,11,14-15H2,(H,31,35)(H,32,33)(H2,28,30,34)
InChIKeyXQYNNQJIZZSZHD-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.65
Rot. Bonds5

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 46881514) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID46881514
Molecular FormulaC27H23N7O2
Molecular Weight477.53 g/mol
Exact Mass477.19
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6cccnc6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C27H23N7O2/c28-27-30-9-7-21(34-27)17-3-5-22-23(12-17)33-25(32-22)20-11-19-10-18(4-6-24(19)36-15-20)26(35)31-14-16-2-1-8-29-13-16/h1-10,12-13,20H,11,14-15H2,(H,31,35)(H,32,33)(H2,28,30,34)
InChIKeyXQYNNQJIZZSZHD-UHFFFAOYSA-N
XLogP3.65
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.65
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-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 46881514) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide is Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6cccnc6)cc5C4)[nH]c3c2)n1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is XQYNNQJIZZSZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2/c28-27-30-9-7-21(34-27)17-3-5-22-23(12-17)33-25(32-22)20-11-19-10-18(4-6-24(19)36-15-20)26(35)31-14-16-2-1-8-29-13-16/h1-10,12-13,20H,11,14-15H2,(H,31,35)(H,32,33)(H2,28,30,34).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 477.53 g/mol, XLogP of 3.65, 5 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-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 46881514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).