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

C31H27FN4O2 — CID 170861210

IUPAC1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2cc(C(=O)c3ccc(F)cc3)n3cnc(-c4ccc5ccccc5c4)cc23)CC1
InChIInChI=1S/C31H27FN4O2/c1-34-12-14-35(15-13-34)19-30(37)26-17-29(31(38)22-8-10-25(32)11-9-22)36-20-33-27(18-28(26)36)24-7-6-21-4-2-3-5-23(21)16-24/h2-11,16-18,20H,12-15,19H2,1H3
InChIKeyGLNQFZUAZBLVKL-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.95
Rot. Bonds6

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

1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 170861210) has the molecular formula C31H27FN4O2 and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID170861210
Molecular FormulaC31H27FN4O2
Molecular Weight506.58 g/mol
Exact Mass506.21
IUPAC Name1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2cc(C(=O)c3ccc(F)cc3)n3cnc(-c4ccc5ccccc5c4)cc23)CC1
InChIInChI=1S/C31H27FN4O2/c1-34-12-14-35(15-13-34)19-30(37)26-17-29(31(38)22-8-10-25(32)11-9-22)36-20-33-27(18-28(26)36)24-7-6-21-4-2-3-5-23(21)16-24/h2-11,16-18,20H,12-15,19H2,1H3
InChIKeyGLNQFZUAZBLVKL-UHFFFAOYSA-N
XLogP4.95
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 170861210) is 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)c2cc(C(=O)c3ccc(F)cc3)n3cnc(-c4ccc5ccccc5c4)cc23)CC1.
What is the InChIKey of 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is GLNQFZUAZBLVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O2/c1-34-12-14-35(15-13-34)19-30(37)26-17-29(31(38)22-8-10-25(32)11-9-22)36-20-33-27(18-28(26)36)24-7-6-21-4-2-3-5-23(21)16-24/h2-11,16-18,20H,12-15,19H2,1H3.
What are the key properties of 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 506.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 170861210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).