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

C27H24N6O2S — CID 67062444

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCc6cccs6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C27H24N6O2S/c28-27-30-10-8-21(33-27)16-3-5-22-23(14-16)32-25(31-22)19-13-18-12-17(4-6-24(18)35-15-19)26(34)29-9-7-20-2-1-11-36-20/h1-6,8,10-12,14,19H,7,9,13,15H2,(H,29,34)(H,31,32)(H2,28,30,33)
InChIKeyOAERDJRDQNOPLS-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.35
Rot. Bonds6

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 67062444) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID67062444
Molecular FormulaC27H24N6O2S
Molecular Weight496.60 g/mol
Exact Mass496.17
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCc6cccs6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C27H24N6O2S/c28-27-30-10-8-21(33-27)16-3-5-22-23(14-16)32-25(31-22)19-13-18-12-17(4-6-24(18)35-15-19)26(34)29-9-7-20-2-1-11-36-20/h1-6,8,10-12,14,19H,7,9,13,15H2,(H,29,34)(H,31,32)(H2,28,30,33)
InChIKeyOAERDJRDQNOPLS-UHFFFAOYSA-N
XLogP4.35
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.35
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-ylethyl)-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-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 67062444) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-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-thiophen-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-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCc6cccs6)cc5C4)[nH]c3c2)n1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is OAERDJRDQNOPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c28-27-30-10-8-21(33-27)16-3-5-22-23(14-16)32-25(31-22)19-13-18-12-17(4-6-24(18)35-15-19)26(34)29-9-7-20-2-1-11-36-20/h1-6,8,10-12,14,19H,7,9,13,15H2,(H,29,34)(H,31,32)(H2,28,30,33).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 496.60 g/mol, XLogP of 4.35, 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-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 67062444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).