2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone

C28H22FN3O2 — CID 170895717

IUPAC2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
SMILESCN(C)CC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C28H22FN3O2/c1-31(2)16-27(33)23-14-26(28(34)19-9-11-22(29)12-10-19)32-17-30-24(15-25(23)32)21-8-7-18-5-3-4-6-20(18)13-21/h3-15,17H,16H2,1-2H3
InChIKeyGZPQSKZMMHOSGC-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.27
Rot. Bonds6

About 2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone

2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone (PubChem CID 170895717) has the molecular formula C28H22FN3O2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
PubChem CID170895717
Molecular FormulaC28H22FN3O2
Molecular Weight451.50 g/mol
Exact Mass451.17
IUPAC Name2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
SMILESCN(C)CC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C28H22FN3O2/c1-31(2)16-27(33)23-14-26(28(34)19-9-11-22(29)12-10-19)32-17-30-24(15-25(23)32)21-8-7-18-5-3-4-6-20(18)13-21/h3-15,17H,16H2,1-2H3
InChIKeyGZPQSKZMMHOSGC-UHFFFAOYSA-N
XLogP5.27
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone (CID 170895717) is 2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone is CN(C)CC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc4ccccc4c3)cc12.
What is the InChIKey of 2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The InChIKey is GZPQSKZMMHOSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2/c1-31(2)16-27(33)23-14-26(28(34)19-9-11-22(29)12-10-19)32-17-30-24(15-25(23)32)21-8-7-18-5-3-4-6-20(18)13-21/h3-15,17H,16H2,1-2H3.
What are the key properties of 2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone has a molecular weight of 451.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 170895717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).