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

C30H28N6O2 — CID 67062500

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(CNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2)c1ccccc1
InChIInChI=1S/C30H28N6O2/c1-18(19-5-3-2-4-6-19)16-33-29(37)21-8-10-27-22(13-21)14-23(17-38-27)28-34-25-9-7-20(15-26(25)35-28)24-11-12-32-30(31)36-24/h2-13,15,18,23H,14,16-17H2,1H3,(H,33,37)(H,34,35)(H2,31,32,36)
InChIKeyFMRWPYOZYAJJAZ-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.85
Rot. Bonds6

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 67062500) 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-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID67062500
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(CNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2)c1ccccc1
InChIInChI=1S/C30H28N6O2/c1-18(19-5-3-2-4-6-19)16-33-29(37)21-8-10-27-22(13-21)14-23(17-38-27)28-34-25-9-7-20(15-26(25)35-28)24-11-12-32-30(31)36-24/h2-13,15,18,23H,14,16-17H2,1H3,(H,33,37)(H,34,35)(H2,31,32,36)
InChIKeyFMRWPYOZYAJJAZ-UHFFFAOYSA-N
XLogP4.85
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 67062500) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-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-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide is CC(CNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2)c1ccccc1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is FMRWPYOZYAJJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-18(19-5-3-2-4-6-19)16-33-29(37)21-8-10-27-22(13-21)14-23(17-38-27)28-34-25-9-7-20(15-26(25)35-28)24-11-12-32-30(31)36-24/h2-13,15,18,23H,14,16-17H2,1H3,(H,33,37)(H,34,35)(H2,31,32,36).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 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-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 67062500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).