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

C25H27N7O2 — CID 46881565

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIInChI=1S/C25H27N7O2/c1-32(2)10-9-27-24(33)16-4-6-22-17(11-16)12-18(14-34-22)23-29-20-5-3-15(13-21(20)30-23)19-7-8-28-25(26)31-19/h3-8,11,13,18H,9-10,12,14H2,1-2H3,(H,27,33)(H,29,30)(H2,26,28,31)
InChIKeyAPQNRMQVBVAKHO-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.61
Rot. Bonds6

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 46881565) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID46881565
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIInChI=1S/C25H27N7O2/c1-32(2)10-9-27-24(33)16-4-6-22-17(11-16)12-18(14-34-22)23-29-20-5-3-15(13-21(20)30-23)19-7-8-28-25(26)31-19/h3-8,11,13,18H,9-10,12,14H2,1-2H3,(H,27,33)(H,29,30)(H2,26,28,31)
InChIKeyAPQNRMQVBVAKHO-UHFFFAOYSA-N
XLogP2.61
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.61
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-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 46881565) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide is CN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is APQNRMQVBVAKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-32(2)10-9-27-24(33)16-4-6-22-17(11-16)12-18(14-34-22)23-29-20-5-3-15(13-21(20)30-23)19-7-8-28-25(26)31-19/h3-8,11,13,18H,9-10,12,14H2,1-2H3,(H,27,33)(H,29,30)(H2,26,28,31).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 2.61, 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-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 46881565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).