1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one

C27H28N6O3 — CID 46881607

IUPAC1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)CCN6CCOCC6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C27H28N6O3/c28-27-29-7-5-21(32-27)17-1-3-22-23(15-17)31-26(30-22)20-14-19-13-18(2-4-25(19)36-16-20)24(34)6-8-33-9-11-35-12-10-33/h1-5,7,13,15,20H,6,8-12,14,16H2,(H,30,31)(H2,28,29,32)
InChIKeyPMGOPQPJDMOMKL-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.23
Rot. Bonds6

About 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one

1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one (PubChem CID 46881607) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one
PubChem CID46881607
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)CCN6CCOCC6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C27H28N6O3/c28-27-29-7-5-21(32-27)17-1-3-22-23(15-17)31-26(30-22)20-14-19-13-18(2-4-25(19)36-16-20)24(34)6-8-33-9-11-35-12-10-33/h1-5,7,13,15,20H,6,8-12,14,16H2,(H,30,31)(H2,28,29,32)
InChIKeyPMGOPQPJDMOMKL-UHFFFAOYSA-N
XLogP3.23
TPSA119.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one (CID 46881607) is 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one is Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)CCN6CCOCC6)cc5C4)[nH]c3c2)n1.
What is the InChIKey of 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one?
The InChIKey is PMGOPQPJDMOMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c28-27-29-7-5-21(32-27)17-1-3-22-23(15-17)31-26(30-22)20-14-19-13-18(2-4-25(19)36-16-20)24(34)6-8-33-9-11-35-12-10-33/h1-5,7,13,15,20H,6,8-12,14,16H2,(H,30,31)(H2,28,29,32).
What are the key properties of 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one?
1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one has a molecular weight of 484.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-3-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 46881607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).