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

C23H22N6O3 — CID 46881564

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCO)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C23H22N6O3/c24-23-26-6-5-17(29-23)13-1-3-18-19(11-13)28-21(27-18)16-10-15-9-14(22(31)25-7-8-30)2-4-20(15)32-12-16/h1-6,9,11,16,30H,7-8,10,12H2,(H,25,31)(H,27,28)(H2,24,26,29)
InChIKeyABKIKJSSEOZYNY-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.04
Rot. Bonds5

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 46881564) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID46881564
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCO)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C23H22N6O3/c24-23-26-6-5-17(29-23)13-1-3-18-19(11-13)28-21(27-18)16-10-15-9-14(22(31)25-7-8-30)2-4-20(15)32-12-16/h1-6,9,11,16,30H,7-8,10,12H2,(H,25,31)(H,27,28)(H2,24,26,29)
InChIKeyABKIKJSSEOZYNY-UHFFFAOYSA-N
XLogP2.04
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.04
H-Bond Donors ≤ 54
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-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 46881564) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide is Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCO)cc5C4)[nH]c3c2)n1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is ABKIKJSSEOZYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c24-23-26-6-5-17(29-23)13-1-3-18-19(11-13)28-21(27-18)16-10-15-9-14(22(31)25-7-8-30)2-4-20(15)32-12-16/h1-6,9,11,16,30H,7-8,10,12H2,(H,25,31)(H,27,28)(H2,24,26,29).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 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-hydroxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 46881564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).