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

C30H28N6O2 — CID 67062527

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(CCc1ccccc1)C(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIInChI=1S/C30H28N6O2/c1-36(14-12-19-5-3-2-4-6-19)29(37)21-8-10-27-22(15-21)16-23(18-38-27)28-33-25-9-7-20(17-26(25)34-28)24-11-13-32-30(31)35-24/h2-11,13,15,17,23H,12,14,16,18H2,1H3,(H,33,34)(H2,31,32,35)
InChIKeySJMLJLXNHOPOCV-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.64
Rot. Bonds6

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 67062527) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID67062527
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(CCc1ccccc1)C(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIInChI=1S/C30H28N6O2/c1-36(14-12-19-5-3-2-4-6-19)29(37)21-8-10-27-22(15-21)16-23(18-38-27)28-33-25-9-7-20(17-26(25)34-28)24-11-13-32-30(31)35-24/h2-11,13,15,17,23H,12,14,16,18H2,1H3,(H,33,34)(H2,31,32,35)
InChIKeySJMLJLXNHOPOCV-UHFFFAOYSA-N
XLogP4.64
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 67062527) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is CN(CCc1ccccc1)C(=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-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is SJMLJLXNHOPOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-36(14-12-19-5-3-2-4-6-19)29(37)21-8-10-27-22(15-21)16-23(18-38-27)28-33-25-9-7-20(17-26(25)34-28)24-11-13-32-30(31)35-24/h2-11,13,15,17,23H,12,14,16,18H2,1H3,(H,33,34)(H2,31,32,35).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 67062527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).